chempirical

(+)-cis-2-Benzamidocyclohexanecarboxylic acid

C14H17NO3CAS 26685-82-5247.29 g/mol

Open in Covalent MOL file
OOHHNO
AmideCarboxylic acid

Properties

Molecular formula
C14H17NO3
Molar mass
247.29 g/mol
Exact mass
247.1208 Da
logP
2.06Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
26685-82-5
SMILES
C1CC[C@H]([C@H](C1)C(=O)O)NC(=O)C2=CC=CC=C2
InChIKey
PUANNVQABXUYKU-NWDGAFQWSA-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+/m0/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 acid26693-55-0Enantiomer

Similar compounds

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 cis-1,2-Cyclohexanedicarboxylic acid610-09-344 % similar 2-Cyclopentyl-2-phenylacetic acid3900-93-443 % similar Cyclohexylphenylacetic acid3894-09-542 % similar cis-(1R,2S)-2-Phenylcyclopropane-1-carboxylic acid48126-51-842 % 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

Elsewhere

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