(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C23H23N2O4- — CID 6980110

IUPAC(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])ccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-8,11-13,18-19H,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t18-,19+/m0/s1
InChIKeyBWBFUCPMXHJMIZ-RBUKOAKNSA-M
MW391.45 g/mol
LogP2.45
Rot. Bonds6

About (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6980110) has the molecular formula C23H23N2O4- and a molecular weight of 391.45 g/mol. Its IUPAC name is (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6980110
Molecular FormulaC23H23N2O4-
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])ccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-8,11-13,18-19H,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t18-,19+/m0/s1
InChIKeyBWBFUCPMXHJMIZ-RBUKOAKNSA-M
XLogP2.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314073
(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6950935
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
6-[(4-carboxy-3-oxidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 54704486
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1S,6S)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977834
(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977837
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6980110) is (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])ccc1NC(=O)Cc1ccccc1.
What is the InChIKey of (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is BWBFUCPMXHJMIZ-RBUKOAKNSA-M. The full InChI is InChI=1S/C23H24N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-8,11-13,18-19H,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t18-,19+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6980110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).