(S)-2-(1-BOC-2-pyrrolidinyl)acetic acid

C11H19NO4CAS 56502-01-3229.28 g/mol

Open in Covalent MOL file
OONOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C11H19NO4
Molar mass
229.28 g/mol
Exact mass
229.1314 Da
Melting point
98 °C
logP
1.86Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
56502-01-3
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
InChIKey
GDWKIRLZWQQMIE-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 3.71 (quint, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 2.66 (d, J = 7.0 Hz, 2H), 1.91 (m, J = 7.0 Hz, 2H), 1.91 (m, J = 7.0 Hz, 2H), 1.44 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 156.3, 77.0, 53.0, 44.0, 40.7, 30.3, 28.7, 22.3.
[M + H]+
[M + H]+ Calcd for C11H20NO4 230.1387
[M + Na]+
[M + Na]+ Calcd for C11H19NNaO4 252.1206
[M − H]−
[M − H]− Calcd for C11H18NO4 228.1241
Elemental analysis
Anal. Calcd for C11H19NO4: C, 57.63; H, 8.35; N, 6.11.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • (2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid
  • 2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (2S)-
  • (S)-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
  • (S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]ethanoic acid
  • (S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
  • L-Boc-β-homoproline
  • [(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
  • 2-[(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
  • 2-[(2S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-2-yl]acetic acid
  • 2-[(2S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
  • 2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)-
  • (S)-1-(tert-Butoxycarbonyl)-2-pyrrolidineacetic acid
  • (S)-2-Carboxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
  • (S)-2-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester

Work with (S)-2-(1-BOC-2-pyrrolidinyl)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6Enantiomer

Similar compounds

3-(1-(tert-Butoxycarbonyl)piperidin-2-yl)propanoic acid669713-96-672 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-168 % similar (S)-(-)-1-Boc-2-pyrrolidinemethanol69610-40-868 % similar N-(tert-Butoxycarbonyl)-D-prolinol83435-58-968 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-864 % similar (+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine177911-87-464 % similar N-Boc-piperidine-2-methanol157634-00-963 % similar (R)-tert-Butyl 2-(methoxymethyl)pyrrolidine-1-carboxylate578741-10-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-7 Methyl cis-3-(boc-amino)C...142733-63-9 (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-4

Elsewhere

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