6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H15FN2O4 — CID 45313215

IUPAC6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O4/c16-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)15(21)22/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyGDZJLJDFIWHGFT-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.25
Rot. Bonds3

About 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45313215) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45313215
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O4/c16-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)15(21)22/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyGDZJLJDFIWHGFT-UHFFFAOYSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227808
6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 90291426
N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]benzohydrazide
CID 51291955
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227845
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
CID 55565632
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949250
6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744772
(1R,6R)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949252
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004367

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45313215) is 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GDZJLJDFIWHGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)15(21)22/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45313215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).