1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid

C14H15FN2O2 — CID 107882866

IUPAC1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(CN2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H15FN2O2/c15-13-2-1-10(7-12(13)8-16)9-17-5-3-11(4-6-17)14(18)19/h1-2,7,11H,3-6,9H2,(H,18,19)
InChIKeyWNVJRHAYYCBXHM-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.99
Rot. Bonds3

About 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 107882866) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID107882866
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(CN2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C14H15FN2O2/c15-13-2-1-10(7-12(13)8-16)9-17-5-3-11(4-6-17)14(18)19/h1-2,7,11H,3-6,9H2,(H,18,19)
InChIKeyWNVJRHAYYCBXHM-UHFFFAOYSA-N
XLogP1.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 107882866) is 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid is N#Cc1cc(CN2CCC(C(=O)O)CC2)ccc1F.
What is the InChIKey of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WNVJRHAYYCBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-13-2-1-10(7-12(13)8-16)9-17-5-3-11(4-6-17)14(18)19/h1-2,7,11H,3-6,9H2,(H,18,19).
What are the key properties of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107882866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).