(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate

C17H19N2O4- — CID 7064423

IUPAC(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-10-3-8-14(17(22)23)15(9-10)16(21)19-13-6-4-12(5-7-13)18-11(2)20/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-,15+/m1/s1
InChIKeyVJYVMOJMTKUPLK-CABCVRRESA-M
MW315.35 g/mol
LogP1.31
Rot. Bonds4

About (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate

(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 7064423) has the molecular formula C17H19N2O4- and a molecular weight of 315.35 g/mol. Its IUPAC name is (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID7064423
Molecular FormulaC17H19N2O4-
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-10-3-8-14(17(22)23)15(9-10)16(21)19-13-6-4-12(5-7-13)18-11(2)20/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-,15+/m1/s1
InChIKeyVJYVMOJMTKUPLK-CABCVRRESA-M
XLogP1.31
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806
(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847
(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6959118
(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
CID 7334600
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate (CID 7064423) is (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is VJYVMOJMTKUPLK-CABCVRRESA-M. The full InChI is InChI=1S/C17H20N2O4/c1-10-3-8-14(17(22)23)15(9-10)16(21)19-13-6-4-12(5-7-13)18-11(2)20/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-,15+/m1/s1.
What are the key properties of (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7064423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).