(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H15ClNO3- — CID 7058212

IUPAC(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C15H16ClNO3/c1-9-2-5-11(6-3-9)17-14(18)13-8-10(16)4-7-12(13)15(19)20/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyIZOVBLGXOXEQBZ-STQMWFEESA-M
MW292.74 g/mol
LogP1.83
Rot. Bonds3

About (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7058212) has the molecular formula C15H15ClNO3- and a molecular weight of 292.74 g/mol. Its IUPAC name is (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7058212
Molecular FormulaC15H15ClNO3-
Molecular Weight292.74 g/mol
Exact Mass292.07
IUPAC Name(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C15H16ClNO3/c1-9-2-5-11(6-3-9)17-14(18)13-8-10(16)4-7-12(13)15(19)20/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyIZOVBLGXOXEQBZ-STQMWFEESA-M
XLogP1.83
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
CID 7334600
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428500
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1R,6R)-4-chloro-6-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6981106

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7058212) is (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is IZOVBLGXOXEQBZ-STQMWFEESA-M. The full InChI is InChI=1S/C15H16ClNO3/c1-9-2-5-11(6-3-9)17-14(18)13-8-10(16)4-7-12(13)15(19)20/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 292.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).