(3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic acid

C₁₁H₁₉NO₄CAS 204688-61-9229.28 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₉NO₄
Molar mass: 229.28 g/mol
Exact mass: 229.1314 Da
logP: 1.72Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

204688-61-9

SMILES

CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C1

InChIKey

SKEXQIJIXQSFRX-QMMMGPOBSA-N

InChI

InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1

Weigh it out

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

Names and synonyms

11 names

3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)-
3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)-
(S)-1-tert-Butoxycarbonylpyrrolidine-3-acetic acid
(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-3-yl]ethanoic acid
(S)-3-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)acetic acid
(S)-1-Boc-3-carboxymethylpyrrolidine
2-[(3S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-3-yl]acetic acid
2-[(3S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
3-Pyrrolidineacetic acid 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)-
2-[(3S)-1-tert-Butoxycarbonylpyrrolidin-3-yl]acetic acid

Work with (3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic 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.

(R)-3-Carboxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester204688-60-8Enantiomer 1-Boc-pyrrolidine-3-acetic acid175526-97-3Stereo not defined

Similar compounds

N-Boc-3-piperidineacetic acid183483-09-285 % similar (S)-2-(1-(tert-Butoxycarbonyl)piperidin-3-yl)acetic acid941289-27-685 % similar [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-584 % similar [1-(tert-Butoxycarbonyl)azetidin-3-yl]acetic acid183062-96-679 % similar 3-(1-((tert-Butoxy)carbonyl)piperidin-4-yl)propanoic acid154775-43-669 % similar tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate114214-69-668 % similar tert-Butyl (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate138108-72-268 % similar (S)-3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester199174-24-868 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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

PubChem CAS Common Chemistry NIST WebBook