4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid

C15H18N2O2 — CID 117008017

IUPAC4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
SMILESCC(c1ccccc1)N1CCC(C#N)(C(=O)O)CC1
InChIInChI=1S/C15H18N2O2/c1-12(13-5-3-2-4-6-13)17-9-7-15(11-16,8-10-17)14(18)19/h2-6,12H,7-10H2,1H3,(H,18,19)
InChIKeyPWOZCIYUXOPOEB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.44
Rot. Bonds3

About 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid

4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid (PubChem CID 117008017) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
PubChem CID117008017
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
SMILESCC(c1ccccc1)N1CCC(C#N)(C(=O)O)CC1
InChIInChI=1S/C15H18N2O2/c1-12(13-5-3-2-4-6-13)17-9-7-15(11-16,8-10-17)14(18)19/h2-6,12H,7-10H2,1H3,(H,18,19)
InChIKeyPWOZCIYUXOPOEB-UHFFFAOYSA-N
XLogP2.44
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid (CID 117008017) is 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid is CC(c1ccccc1)N1CCC(C#N)(C(=O)O)CC1.
What is the InChIKey of 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid?
The InChIKey is PWOZCIYUXOPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12(13-5-3-2-4-6-13)17-9-7-15(11-16,8-10-17)14(18)19/h2-6,12H,7-10H2,1H3,(H,18,19).
What are the key properties of 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid?
4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 117008017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).