1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C15H17FN2O2 — CID 106745130

IUPAC1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O2/c1-10-6-11(15(19)20)4-5-18(10)9-13-7-14(16)3-2-12(13)8-17/h2-3,7,10-11H,4-6,9H2,1H3,(H,19,20)
InChIKeyYQHWAIITQFIMBG-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.38
Rot. Bonds3

About 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745130) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745130
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O2/c1-10-6-11(15(19)20)4-5-18(10)9-13-7-14(16)3-2-12(13)8-17/h2-3,7,10-11H,4-6,9H2,1H3,(H,19,20)
InChIKeyYQHWAIITQFIMBG-UHFFFAOYSA-N
XLogP2.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
1-[(3-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745068
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106745130) is 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1cc(F)ccc1C#N.
What is the InChIKey of 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is YQHWAIITQFIMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-10-6-11(15(19)20)4-5-18(10)9-13-7-14(16)3-2-12(13)8-17/h2-3,7,10-11H,4-6,9H2,1H3,(H,19,20).
What are the key properties of 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).