(4S)-4-Cyclohexyl-L-proline

C₁₁H₁₉NO₂CAS 103201-78-1197.28 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₁H₁₉NO₂
Molar mass: 197.28 g/mol
Exact mass: 197.1416 Da
Melting point: 249–252 °C
logP: 1.63Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation25% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

103201-78-1

SMILES

O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1

InChIKey

XRZWVSXEDRYQGC-ZJUUUORDSA-N

InChI

InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1

Weigh it out

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

Names and synonyms

2 names

L-Proline, 4-cyclohexyl-, (4S)-
L-Proline, 4-cyclohexyl-, trans-

Work with (4S)-4-Cyclohexyl-L-proline

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.

trans-4-Cyclohexyl-L-proline monohydrochloride90657-55-9Salt

Similar compounds

Octahydroindole-2-carboxylic acid80828-13-357 % similar (2S,3AS,7aS)-2-carboxyoctahydroindole80875-98-557 % similar cis-4-Hydroxy-D-proline2584-71-655 % similar (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid3398-22-955 % similar Hydroxyproline51-35-455 % similar cis-4-Hydroxy-L-proline618-27-955 % similar (2R,4S)-4-Fluoropyrrolidine-2-carboxylic acid131176-02-851 % similar (2S,4S)-4-Fluoro-pyrrolidine-2-carboxylic acid2438-57-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Ethylhexyl cyanoacetate13361-34-7 1-Boc-4-methylenepiperidine159635-49-1 N-Boc-3-methylene-piperidine276872-89-0 Octan-2-yl cyanoacetate52688-08-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook