6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H20FNO3 — CID 2931556

IUPAC6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C17H20FNO3/c1-10-7-14(15(17(21)22)8-11(10)2)16(20)19-9-12-3-5-13(18)6-4-12/h3-6,14-15H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGRHXDXVATYSXBW-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.89
Rot. Bonds4

About 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2931556) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2931556
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C17H20FNO3/c1-10-7-14(15(17(21)22)8-11(10)2)16(20)19-9-12-3-5-13(18)6-4-12/h3-6,14-15H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGRHXDXVATYSXBW-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2931556) is 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCc2ccc(F)cc2)C(C(=O)O)C1.
What is the InChIKey of 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GRHXDXVATYSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10-7-14(15(17(21)22)8-11(10)2)16(20)19-9-12-3-5-13(18)6-4-12/h3-6,14-15H,7-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).