1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid

C9H12N2O3 — CID 62873820

IUPAC1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESN#CCCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c10-5-1-2-6-11-7(9(13)14)3-4-8(11)12/h7H,1-4,6H2,(H,13,14)
InChIKeyRIFPEAVORQXDBP-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.37
Rot. Bonds4

About 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid

1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 62873820) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID62873820
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESN#CCCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c10-5-1-2-6-11-7(9(13)14)3-4-8(11)12/h7H,1-4,6H2,(H,13,14)
InChIKeyRIFPEAVORQXDBP-UHFFFAOYSA-N
XLogP0.37
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid (CID 62873820) is 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid is N#CCCCN1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is RIFPEAVORQXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-5-1-2-6-11-7(9(13)14)3-4-8(11)12/h7H,1-4,6H2,(H,13,14).
What are the key properties of 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62873820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).