6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C16H17FNO3- — CID 4744738

IUPAC6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)CC(C(=O)Nc2cccc(F)c2)C(C(=O)[O-])C1
InChIInChI=1S/C16H18FNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyHDMLQASCJFPKFD-UHFFFAOYSA-M
MW290.31 g/mol
LogP1.88
Rot. Bonds3

About 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 4744738) has the molecular formula C16H17FNO3- and a molecular weight of 290.31 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID4744738
Molecular FormulaC16H17FNO3-
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)CC(C(=O)Nc2cccc(F)c2)C(C(=O)[O-])C1
InChIInChI=1S/C16H18FNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyHDMLQASCJFPKFD-UHFFFAOYSA-M
XLogP1.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 4744738) is 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)CC(C(=O)Nc2cccc(F)c2)C(C(=O)[O-])C1.
What is the InChIKey of 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is HDMLQASCJFPKFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18FNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).