trans-4-Cyclohexyl-L-proline monohydrochloride

C₁₁H₂₀ClNO₂CAS 90657-55-9233.74 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₁H₂₀ClNO₂
Molar mass: 233.74 g/mol
Exact mass: 233.1183 Da
Melting point: 172–174 °C
logP: 2.05Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H361f *** Suspected of damaging fertilityReproductive toxicity

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P332+P317, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

90657-55-9

SMILES

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

InChIKey

BHGFUQJUTOVQOS-UXQCFNEQSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

L-Proline, 4-cyclohexyl-, hydrochloride (1:1), (4S)-
L-Proline, 4-cyclohexyl-, hydrochloride, trans-
L-Proline, 4-cyclohexyl-, hydrochloride, (4S)-
trans-4-Cyclohexyl-L-proline hydrochloride

Work with trans-4-Cyclohexyl-L-proline monohydrochloride

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.

(4S)-4-Cyclohexyl-L-proline103201-78-1Free base

Similar compounds

(2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid hydrochloride142347-81-758 % similar (2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid hydrochloride77449-94-658 % similar (4R)-4-Fluoro-L-proline hcl60604-36-655 % similar Octahydroindole-2-carboxylic acid80828-13-353 % similar (2S,3AS,7aS)-2-carboxyoctahydroindole80875-98-553 % similar Oxazolidine-4-carboxylic acid hydrochloride162285-30-550 % similar cis-4-Hydroxy-D-proline2584-71-650 % similar (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid3398-22-950 % similar

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

Same formula

tert-Butyl 4-(chloromethyl)piperidine-1-carboxylate479057-79-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook