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

C18H22NO4- — CID 7409849

IUPAC(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1
InChIKeyHSLAJWAACNATSJ-JKSUJKDBSA-M
MW316.38 g/mol
LogP2.14
Rot. Bonds5

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

(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7409849) has the molecular formula C18H22NO4- and a molecular weight of 316.38 g/mol. Its IUPAC name is (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7409849
Molecular FormulaC18H22NO4-
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1
InChIKeyHSLAJWAACNATSJ-JKSUJKDBSA-M
XLogP2.14
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 ≤ 52.14
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
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
(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
1-N-(4-chlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142941
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
methyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143528
2-N-(4-ethoxyphenyl)-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142430
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177970
4-amino-N-(4-ethoxyphenyl)oxolane-3-carboxamide
CID 66241179
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7409849) is (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is HSLAJWAACNATSJ-JKSUJKDBSA-M. The full InChI is InChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1.
What are the key properties of (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7409849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).