3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C17H20FNO3 — CID 6467747

IUPAC3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C17H20FNO3/c1-9-2-7-12(18)8-13(9)19-16(20)14-10-3-5-11(6-4-10)15(14)17(21)22/h2,7-8,10-11,14-15H,3-6H2,1H3,(H,19,20)(H,21,22)
InChIKeyONRIVDCJWZRPMT-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.21
Rot. Bonds3

About 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 6467747) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID6467747
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C17H20FNO3/c1-9-2-7-12(18)8-13(9)19-16(20)14-10-3-5-11(6-4-10)15(14)17(21)22/h2,7-8,10-11,14-15H,3-6H2,1H3,(H,19,20)(H,21,22)
InChIKeyONRIVDCJWZRPMT-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
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
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
2-[(4-Ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856357
7-(2-Toluidinocarbonyl)tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid
CID 2884068

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 6467747) is 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(F)cc1NC(=O)C1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ONRIVDCJWZRPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-9-2-7-12(18)8-13(9)19-16(20)14-10-3-5-11(6-4-10)15(14)17(21)22/h2,7-8,10-11,14-15H,3-6H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 305.35 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 3-[(5-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 6467747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).