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

C18H22NO4- — CID 6938180

IUPAC(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16-/m1/s1
InChIKeyXNVMDMWGPLQKOE-HZPDHXFCSA-M
MW316.38 g/mol
LogP1.42
Rot. Bonds5

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

(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 6938180) has the molecular formula C18H22NO4- and a molecular weight of 316.38 g/mol. Its IUPAC name is (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID6938180
Molecular FormulaC18H22NO4-
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16-/m1/s1
InChIKeyXNVMDMWGPLQKOE-HZPDHXFCSA-M
XLogP1.42
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.42
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,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
2-N-butyl-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109131241
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562
(1R)-2,2-dichloro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 7959638
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
1-N-(2-ethylphenyl)-2-N-[(4-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136575
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 6938180) is (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is COc1ccc(CNC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is XNVMDMWGPLQKOE-HZPDHXFCSA-M. The full InChI is InChI=1S/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16-/m1/s1.
What are the key properties of (1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 1.42, 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-methoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6938180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).