1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid

C10H16N2O2 — CID 79372113

IUPAC1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCCC#N
InChIInChI=1S/C10H16N2O2/c1-8-9(10(13)14)4-7-12(8)6-3-2-5-11/h8-9H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyPXEHQNQUMQTLDB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.09
Rot. Bonds4

About 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid

1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372113) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372113
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCCC#N
InChIInChI=1S/C10H16N2O2/c1-8-9(10(13)14)4-7-12(8)6-3-2-5-11/h8-9H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyPXEHQNQUMQTLDB-UHFFFAOYSA-N
XLogP1.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-cyanopropyl)-2-methylpyrrolidine-3-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 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79372113) is 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CCCC#N.
What is the InChIKey of 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PXEHQNQUMQTLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8-9(10(13)14)4-7-12(8)6-3-2-5-11/h8-9H,2-4,6-7H2,1H3,(H,13,14).
What are the key properties of 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).