1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid

C15H18N2O2 — CID 82135611

IUPAC1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESN#CCc1cccc(CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18N2O2/c16-7-6-12-3-1-4-13(9-12)10-17-8-2-5-14(11-17)15(18)19/h1,3-4,9,14H,2,5-6,8,10-11H2,(H,18,19)
InChIKeyNYYSGTZVLUHHOT-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.05
Rot. Bonds4

About 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 82135611) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID82135611
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESN#CCc1cccc(CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18N2O2/c16-7-6-12-3-1-4-13(9-12)10-17-8-2-5-14(11-17)15(18)19/h1,3-4,9,14H,2,5-6,8,10-11H2,(H,18,19)
InChIKeyNYYSGTZVLUHHOT-UHFFFAOYSA-N
XLogP2.05
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
1-[[3-[[(3-cyanophenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125792
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 82135611) is 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid is N#CCc1cccc(CN2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is NYYSGTZVLUHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-7-6-12-3-1-4-13(9-12)10-17-8-2-5-14(11-17)15(18)19/h1,3-4,9,14H,2,5-6,8,10-11H2,(H,18,19).
What are the key properties of 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82135611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).