1-(2-cyanoethyl)piperidine-3-carboxylic acid

C9H14N2O2 — CID 52983711

IUPAC1-(2-cyanoethyl)piperidine-3-carboxylic acid
SMILESN#CCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C9H14N2O2/c10-4-2-6-11-5-1-3-8(7-11)9(12)13/h8H,1-3,5-7H2,(H,12,13)
InChIKeyJOUYDRHYQGADPO-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.70
Rot. Bonds3

About 1-(2-cyanoethyl)piperidine-3-carboxylic acid

1-(2-cyanoethyl)piperidine-3-carboxylic acid (PubChem CID 52983711) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(2-cyanoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)piperidine-3-carboxylic acid
PubChem CID52983711
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(2-cyanoethyl)piperidine-3-carboxylic acid
SMILESN#CCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C9H14N2O2/c10-4-2-6-11-5-1-3-8(7-11)9(12)13/h8H,1-3,5-7H2,(H,12,13)
InChIKeyJOUYDRHYQGADPO-UHFFFAOYSA-N
XLogP0.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2-cyanoethyl)-N-cyclohexylpiperidine-3-carboxamide
CID 94216432
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062
1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
CID 43808023
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
1-(2-acetamidoethyl)piperidine-3-carboxylic acid
CID 43385924
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
(3S)-1-(cyclopentylmethyl)piperidine-3-carboxylic acid
CID 51441057
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263
1-[(1-hydroxycyclohexyl)methyl]piperidine-3-carboxylic acid
CID 65213320
(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120881

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyanoethyl)piperidine-3-carboxylic acid (CID 52983711) is 1-(2-cyanoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyanoethyl)piperidine-3-carboxylic acid is N#CCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-cyanoethyl)piperidine-3-carboxylic acid?
The InChIKey is JOUYDRHYQGADPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-2-6-11-5-1-3-8(7-11)9(12)13/h8H,1-3,5-7H2,(H,12,13).
What are the key properties of 1-(2-cyanoethyl)piperidine-3-carboxylic acid?
1-(2-cyanoethyl)piperidine-3-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 52983711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).