(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C23H25NO3 — CID 1139576

IUPAC(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C23H25NO3/c1-15-13-19(20(23(26)27)14-16(15)2)22(25)24-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1
InChIKeyZBXDILHDMKPLCT-WOJBJXKFSA-N
MW363.46 g/mol
LogP4.34
Rot. Bonds5

About (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 1139576) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID1139576
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C23H25NO3/c1-15-13-19(20(23(26)27)14-16(15)2)22(25)24-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1
InChIKeyZBXDILHDMKPLCT-WOJBJXKFSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
cis-(1R,2S)-N-benzhydryl-2-methylcyclopropane-1-carboxamide
CID 2547181
trans-(1R,2R)-2-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]cyclopropane-1-carboxamide
CID 124738701
2-[[(4-chlorophenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975095
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7409293
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
2-[[(4-ethoxyphenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975218
2-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975283
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 1139576) is (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZBXDILHDMKPLCT-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15-13-19(20(23(26)27)14-16(15)2)22(25)24-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21H,13-14H2,1-2H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1.
What are the key properties of (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1139576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).