6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H17NO5 — CID 5082328

IUPAC6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H17NO5/c18-14(11-8-4-5-9-12(11)15(19)20)17-13(16(21)22)10-6-2-1-3-7-10/h1-7,11-13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyDALDXFQBUUHKBL-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.60
Rot. Bonds5

About 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5082328) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID5082328
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H17NO5/c18-14(11-8-4-5-9-12(11)15(19)20)17-13(16(21)22)10-6-2-1-3-7-10/h1-7,11-13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyDALDXFQBUUHKBL-UHFFFAOYSA-N
XLogP1.60
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
(2R)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]-2-phenylacetic acid
CID 119367879
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
(2S,5R)-5-[[carboxy(phenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 167986499
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 122202039
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146

Frequently Asked Questions

What is the IUPAC name of 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5082328) is 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1.
What is the InChIKey of 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DALDXFQBUUHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-14(11-8-4-5-9-12(11)15(19)20)17-13(16(21)22)10-6-2-1-3-7-10/h1-7,11-13H,8-9H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).