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

C16H18FNO3 — CID 802021

IUPAC(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2ccc(F)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18FNO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyZGBLTHFVCZYUPH-ZIAGYGMSSA-N
MW291.32 g/mol
LogP3.21
Rot. Bonds3

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

(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 802021) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID802021
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2ccc(F)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18FNO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyZGBLTHFVCZYUPH-ZIAGYGMSSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
4-ethyl-2-[(4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511373
N-(4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382751
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29055994
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 802021) is (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)Nc2ccc(F)cc2)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZGBLTHFVCZYUPH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1.
What are the key properties of (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 802021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).