2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid

C15H18N2O2 — CID 79608348

IUPAC2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
SMILESN#Cc1ccccc1CN1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H18N2O2/c16-10-13-3-1-2-4-14(13)11-17-7-5-12(6-8-17)9-15(18)19/h1-4,12H,5-9,11H2,(H,18,19)
InChIKeyROIHHLHYBUYBEY-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.24
Rot. Bonds4

About 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid

2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid (PubChem CID 79608348) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
PubChem CID79608348
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
SMILESN#Cc1ccccc1CN1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H18N2O2/c16-10-13-3-1-2-4-14(13)11-17-7-5-12(6-8-17)9-15(18)19/h1-4,12H,5-9,11H2,(H,18,19)
InChIKeyROIHHLHYBUYBEY-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-[1-[(2-cyclopropylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79983220
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[1-[(2-carbamoylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606723
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 95214341
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid (CID 79608348) is 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid is N#Cc1ccccc1CN1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is ROIHHLHYBUYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-13-3-1-2-4-14(13)11-17-7-5-12(6-8-17)9-15(18)19/h1-4,12H,5-9,11H2,(H,18,19).
What are the key properties of 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).