1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid

C15H18FNO3 — CID 122083734

IUPAC1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1F
InChIInChI=1S/C15H18FNO3/c1-9-3-5-11(7-13(9)16)14(18)17-8-12(15(19)20)6-4-10(17)2/h3,5,7,10,12H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyWRRQAAYVLUJAJE-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid

1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083734) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122083734
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1F
InChIInChI=1S/C15H18FNO3/c1-9-3-5-11(7-13(9)16)14(18)17-8-12(15(19)20)6-4-10(17)2/h3,5,7,10,12H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyWRRQAAYVLUJAJE-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671510
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-(3-amino-4-methylbenzoyl)-6-methylpiperidine-3-carboxamide
CID 60962792
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 166317624
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122114271
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671496

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid (CID 122083734) is 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is WRRQAAYVLUJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-3-5-11(7-13(9)16)14(18)17-8-12(15(19)20)6-4-10(17)2/h3,5,7,10,12H,4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid?
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).