2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid

C8H12N2O2 — CID 67417759

IUPAC2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid
SMILESCC1CCC(CC#N)N1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-6-2-3-7(4-5-9)10(6)8(11)12/h6-7H,2-4H2,1H3,(H,11,12)
InChIKeyQASZFBFXMKWIBB-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.43
Rot. Bonds1

About 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid

2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 67417759) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid
PubChem CID67417759
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid
SMILESCC1CCC(CC#N)N1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-6-2-3-7(4-5-9)10(6)8(11)12/h6-7H,2-4H2,1H3,(H,11,12)
InChIKeyQASZFBFXMKWIBB-UHFFFAOYSA-N
XLogP1.43
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid (CID 67417759) is 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid is CC1CCC(CC#N)N1C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is QASZFBFXMKWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-2-3-7(4-5-9)10(6)8(11)12/h6-7H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid?
2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67417759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).