1-Boc-pyrrolidine-3-acetic acid

C₁₁H₁₉NO₄CAS 175526-97-3229.28 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

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175526-97-3

SMILES

CC(C)(C)OC(=O)N1CCC(C1)CC(=O)O

InChIKey

SKEXQIJIXQSFRX-UHFFFAOYSA-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)

Weigh it out

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

Names and synonyms

1 names

N-Boc-3-pyrrolidineacetic acid

Work with 1-Boc-pyrrolidine-3-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.

(3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic acid204688-61-9Defined stereoisomer (R)-3-Carboxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester204688-60-8Defined stereoisomer

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