tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

C₁₀H₁₉NO₃CAS 170491-63-1201.27 g/mol

Open in Covalent MOL file

Alcohol Carbamate

Properties

Molecular formula: C₁₀H₁₉NO₃
Molar mass: 201.27 g/mol
Exact mass: 201.1365 Da
logP: 1.38Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

170491-63-1

SMILES

CC(C)(C)OC(=O)N1CCCC1CO

InChIKey

BFFLLBPMZCIGRM-UHFFFAOYSA-N

InChI

InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.90 (d, J = 7.0 Hz, 2H), 3.77 (quint, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 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 156.3, 77.0, 69.6, 59.0, 44.0, 28.8, 28.7, 22.3.

[M + H]+

[M + H]+ Calcd for C10H20NO3 202.1438

[M + Na]+

[M + Na]+ Calcd for C10H19NNaO3 224.1257

[M − H]−

[M − H]− Calcd for C10H18NO3 200.1292

Elemental analysis

Anal. Calcd for C10H19NO3: C, 59.68; H, 9.52; N, 6.96.

Weigh it out

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

Names and synonyms

5 names

1-Pyrrolidinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester
N-Boc-2-hydroxymethylpyrrolidine
N-(tert-Butoxycarbonyl)pyrrolidine-2-methanol
2-Hydroxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
N-Boc-2-pyrrolidinemethanol

Work with tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

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.

N-(tert-Butoxycarbonyl)-D-prolinol83435-58-9Defined stereoisomer (S)-(-)-1-Boc-2-pyrrolidinemethanol69610-40-8Defined stereoisomer

Similar compounds

N-Boc-piperidine-2-methanol157634-00-991 % similar tert-Butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate161511-85-983 % similar tert-Butyl 2-(hydroxymethyl)azetidine-1-carboxylate174346-82-883 % similar tert-Butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate118811-03-370 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-869 % similar (+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine177911-87-469 % similar 2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-668 % similar (S)-2-(1-BOC-2-pyrrolidinyl)acetic acid56502-01-368 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 4-hydroxypiperidine-1-carboxylate109384-19-2 tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate114214-69-6 (S)-tert-Butyl (1-hydroxypent-4-en-2-yl)carbamate116613-81-1 tert-Butyl (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate138108-72-2 Capryloylglycine14246-53-8 (R)-1-Boc-3-hydroxypiperidine143900-43-0 (S)-1-Boc-3-hydroxypiperidine143900-44-1 tert-Butyl trans-3-hydroxymethylcyclobutylcarbamate167081-37-0

Elsewhere

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