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

C16H17INO3- — CID 7214574

IUPAC(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1
InChIKeyKTSLUZPORMHNPS-KGLIPLIRSA-M
MW398.22 g/mol
LogP2.34
Rot. Bonds3

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

(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7214574) has the molecular formula C16H17INO3- and a molecular weight of 398.22 g/mol. Its IUPAC name is (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7214574
Molecular FormulaC16H17INO3-
Molecular Weight398.22 g/mol
Exact Mass398.03
IUPAC Name(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1
InChIKeyKTSLUZPORMHNPS-KGLIPLIRSA-M
XLogP2.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
(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
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7428617
3,4-dimethyl-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4139595
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7214574) is (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is KTSLUZPORMHNPS-KGLIPLIRSA-M. The full InChI is InChI=1S/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 398.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7214574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).