(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C17H20NO4- — CID 7438847

IUPAC(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H21NO4/c1-10-8-14(15(17(20)21)9-11(10)2)16(19)18-12-4-6-13(22-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyMMZUCRRTSASPKO-CABCVRRESA-M
MW302.35 g/mol
LogP1.75
Rot. Bonds4

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

(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7438847) has the molecular formula C17H20NO4- and a molecular weight of 302.35 g/mol. Its IUPAC name is (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7438847
Molecular FormulaC17H20NO4-
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H21NO4/c1-10-8-14(15(17(20)21)9-11(10)2)16(19)18-12-4-6-13(22-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyMMZUCRRTSASPKO-CABCVRRESA-M
XLogP1.75
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.75
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

(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 6938180
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7428617
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
N-(4-methoxyphenyl)-2-methylcyclohexane-1-carboxamide
CID 4262812

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7438847) is (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is COc1ccc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is MMZUCRRTSASPKO-CABCVRRESA-M. The full InChI is InChI=1S/C17H21NO4/c1-10-8-14(15(17(20)21)9-11(10)2)16(19)18-12-4-6-13(22-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7438847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).