6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H19NO5 — CID 42950232

IUPAC6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cccc(NC(=O)C2CC=CCC2C(=O)O)c1C
InChIInChI=1S/C17H19NO5/c1-10-11(17(22)23-2)8-5-9-14(10)18-15(19)12-6-3-4-7-13(12)16(20)21/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYYQBHCDPOPVSIZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.39
Rot. Bonds4

About 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 42950232) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID42950232
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cccc(NC(=O)C2CC=CCC2C(=O)O)c1C
InChIInChI=1S/C17H19NO5/c1-10-11(17(22)23-2)8-5-9-14(10)18-15(19)12-6-3-4-7-13(12)16(20)21/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYYQBHCDPOPVSIZ-UHFFFAOYSA-N
XLogP2.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294511
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
methyl 2-methyl-3-[(1-methylpiperidine-4-carbonyl)amino]benzoate
CID 50875352
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 42950232) is 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1cccc(NC(=O)C2CC=CCC2C(=O)O)c1C.
What is the InChIKey of 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YYQBHCDPOPVSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-11(17(22)23-2)8-5-9-14(10)18-15(19)12-6-3-4-7-13(12)16(20)21/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 42950232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).