(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C21H20NO3- — CID 6969329

IUPAC(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO3/c23-20(18-13-7-8-14-19(18)21(24)25)22(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-12,18-19H,13-15H2,(H,24,25)/p-1/t18-,19+/m0/s1
InChIKeyGYJWLSOZBMNVGB-RBUKOAKNSA-M
MW334.40 g/mol
LogP2.55
Rot. Bonds5

About (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6969329) has the molecular formula C21H20NO3- and a molecular weight of 334.40 g/mol. Its IUPAC name is (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6969329
Molecular FormulaC21H20NO3-
Molecular Weight334.40 g/mol
Exact Mass334.14
IUPAC Name(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO3/c23-20(18-13-7-8-14-19(18)21(24)25)22(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-12,18-19H,13-15H2,(H,24,25)/p-1/t18-,19+/m0/s1
InChIKeyGYJWLSOZBMNVGB-RBUKOAKNSA-M
XLogP2.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 75853875
1-N-benzyl-1-N-phenyl-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137430
6-benzylcyclohex-3-ene-1-carboxylate
CID 78425420
(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
CID 19133731
1-N-benzyl-2-N-(2,6-dimethylphenyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109141876
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
N-benzyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904694
1-N-benzyl-2-N-(4-ethylphenyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109142112
1-N-benzyl-2-N-(oxolan-2-ylmethyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133594
3-amino-N-benzyl-N-phenylbutanamide
CID 61260730
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6969329) is (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GYJWLSOZBMNVGB-RBUKOAKNSA-M. The full InChI is InChI=1S/C21H21NO3/c23-20(18-13-7-8-14-19(18)21(24)25)22(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-12,18-19H,13-15H2,(H,24,25)/p-1/t18-,19+/m0/s1.
What are the key properties of (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6969329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).