(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C22H21N2O4- — CID 6977837

IUPAC(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCN(C(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19-/m1/s1
InChIKeyQFWFOAATDWZGLO-RTBURBONSA-M
MW377.42 g/mol
LogP2.23
Rot. Bonds5

About (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6977837) has the molecular formula C22H21N2O4- and a molecular weight of 377.42 g/mol. Its IUPAC name is (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6977837
Molecular FormulaC22H21N2O4-
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCN(C(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19-/m1/s1
InChIKeyQFWFOAATDWZGLO-RTBURBONSA-M
XLogP2.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977834
6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2970022
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
CID 17230398
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6977837) is (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is CN(C(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QFWFOAATDWZGLO-RTBURBONSA-M. The full InChI is InChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6977837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).