2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid

C15H17FN2O3 — CID 64763359

IUPAC2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESN#Cc1ccc(F)cc1CN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C15H17FN2O3/c16-13-2-1-11(8-17)12(7-13)9-18-5-3-14(4-6-18)21-10-15(19)20/h1-2,7,14H,3-6,9-10H2,(H,19,20)
InChIKeyKTMYNHNDCULLMH-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.76
Rot. Bonds5

About 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 64763359) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
PubChem CID64763359
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESN#Cc1ccc(F)cc1CN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C15H17FN2O3/c16-13-2-1-11(8-17)12(7-13)9-18-5-3-14(4-6-18)21-10-15(19)20/h1-2,7,14H,3-6,9-10H2,(H,19,20)
InChIKeyKTMYNHNDCULLMH-UHFFFAOYSA-N
XLogP1.76
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904911
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065329
2-[1-[1-(2,5-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65066035
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
2-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904119
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid (CID 64763359) is 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid is N#Cc1ccc(F)cc1CN1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is KTMYNHNDCULLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-13-2-1-11(8-17)12(7-13)9-18-5-3-14(4-6-18)21-10-15(19)20/h1-2,7,14H,3-6,9-10H2,(H,19,20).
What are the key properties of 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 292.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 64763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).