3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C16H18FNO3 — CID 6465939

IUPAC3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21)
InChIKeyICCLLSWJJACMPU-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.90
Rot. Bonds3

About 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 6465939) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID6465939
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21)
InChIKeyICCLLSWJJACMPU-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-{[4-(Acetylamino)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883143
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
2-[(2-Fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856339
2-[(4-Biphenylylamino)carbonyl]cyclohexanecarboxylic acid
CID 2883992
3-(Phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883110
4-Anilino-2-benzyl-4-oxobutanoic acid
CID 4521468
NTSR-H4 inhibitor, 3
CID 25741246
2-[(4-Anilinoanilino)carbonyl]cyclohexanecarboxylic acid
CID 696808
(1S,2R)-2-{N-[4-(acetylamino)phenyl]carbamoyl}cyclohexanecarboxylic acid
CID 730262
3-{[(3-Fluorophenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829241

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 6465939) is 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ICCLLSWJJACMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 6465939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).