(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H23NO4 — CID 11893824

IUPAC(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc([C@@H](NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-8,11-14,18-20H,9-10H2,1H3,(H,23,24)(H,25,26)/t18-,19-,20-/m0/s1
InChIKeyCLDXKPCFEJOELW-UFYCRDLUSA-N
MW365.43 g/mol
LogP3.57
Rot. Bonds6

About (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 11893824) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID11893824
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc([C@@H](NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-8,11-14,18-20H,9-10H2,1H3,(H,23,24)(H,25,26)/t18-,19-,20-/m0/s1
InChIKeyCLDXKPCFEJOELW-UFYCRDLUSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 124714365
(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27000371
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
cis-(1S,2R)-2-[bis(4-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154200
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5082328
2-[[(4-ethoxyphenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975218
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
cis-(1R,2S)-N-benzhydryl-2-methylcyclopropane-1-carboxamide
CID 2547181
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 11893824) is (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc([C@@H](NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CLDXKPCFEJOELW-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H23NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-8,11-14,18-20H,9-10H2,1H3,(H,23,24)(H,25,26)/t18-,19-,20-/m0/s1.
What are the key properties of (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11893824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).