4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid

C10H16N2O2 — CID 67365025

IUPAC4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESN#CCCC(CN1CCCC1)C(=O)O
InChIInChI=1S/C10H16N2O2/c11-5-3-4-9(10(13)14)8-12-6-1-2-7-12/h9H,1-4,6-8H2,(H,13,14)
InChIKeyGDVKNKKRBZQCJP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.09
Rot. Bonds5

About 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid

4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 67365025) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID67365025
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESN#CCCC(CN1CCCC1)C(=O)O
InChIInChI=1S/C10H16N2O2/c11-5-3-4-9(10(13)14)8-12-6-1-2-7-12/h9H,1-4,6-8H2,(H,13,14)
InChIKeyGDVKNKKRBZQCJP-UHFFFAOYSA-N
XLogP1.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 67365025) is 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid is N#CCCC(CN1CCCC1)C(=O)O.
What is the InChIKey of 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is GDVKNKKRBZQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c11-5-3-4-9(10(13)14)8-12-6-1-2-7-12/h9H,1-4,6-8H2,(H,13,14).
What are the key properties of 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid?
4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 67365025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).