(-)-cis-2-Benzamidocyclohexanecarboxylic acid

C₁₄H₁₇NO₃CAS 26693-55-0247.29 g/mol

Open in Covalent MOL file

Amide Carboxylic acid

Properties

Molecular formula: C₁₄H₁₇NO₃
Molar mass: 247.29 g/mol
Exact mass: 247.1208 Da
pKa: 3.3
logP: 2.06Crippen estimate
Polar surface area: 66.4 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

26693-55-0

SMILES

C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)C2=CC=CC=C2

InChIKey

PUANNVQABXUYKU-NEPJUHHUSA-N

InChI

InChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m1/s1

Weigh it out

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

Work with (-)-cis-2-Benzamidocyclohexanecarboxylic 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.

(+)-cis-2-Benzamidocyclohexanecarboxylic acid26685-82-5Enantiomer

Similar compounds

Bz-glu-oh6094-36-654 % similar Benzoyl-dl-valine2901-80-652 % similar α-Phenyl-2-piperidineacetic acid19395-41-647 % similar 1,2-Cyclohexanedicarboxylic acid1687-30-544 % similar (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-044 % similar (1R,2R)-(-)-1,2-Cyclohexanedicarboxylic acid46022-05-344 % similar cis-1,2-Cyclohexanedicarboxylic acid610-09-344 % similar 2-Cyclopentyl-2-phenylacetic acid3900-93-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate1027-35-6 4-Formylpiperidine-1-carboxylic acid benzyl ester138163-08-3 N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline16357-59-8 4-N-Cbz-cyclohexanone16801-63-1 N-Boc-5-methoxyindole99275-47-5

Elsewhere

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