(1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid

C₁₁H₁₉NO₄CAS 261165-05-3229.28 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₁H₁₉NO₄
Molar mass: 229.28 g/mol
Exact mass: 229.1314 Da
logP: 1.97Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

261165-05-3

SMILES

CC(C)(C)OC(O)=N[C@@H]1CC[C@H](C(=O)O)C1

InChIKey

RNJQBGXOSAQQDG-JGVFFNPUSA-N

InChI

InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1

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

Names and synonyms

7 names

Cyclopentanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1S,3R)-
(1S,3R)-3-[(tert-Butoxycarbonyl)amino]cyclopentanecarboxylic acid
(1R,3S)-N-Boc-1-aminocyclopentane-3-carboxylic acid
(1S,4R)-4-(tert-Butoxycarbonylamino)cyclopentane-1-carboxylic acid
(1S,3R)-(+)-3-(tert-Butoxycarbonyl-amino)cyclopentane-1-carboxylic acid
(1S,3R)-3-tert-Butoxycarbonylamino-cyclopentanecarboxylic acid
(1S,3R)-3-(((tert-Butoxy)carbonyl)amino)cyclopentane-1-carboxylic acid

Work with (1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic 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

Similar compounds

Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid222530-33-887 % similar 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-584 % similar trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid53292-89-084 % similar cis-4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid53292-90-384 % similar 1,1-Dimethylethyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate167465-99-861 % similar Boc-L-leucine13139-15-657 % similar tert-Butoxycarbonyl-D-leucine16937-99-857 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-257 % 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

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