(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid

C13H16N2O3 — CID 10037645

IUPAC(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1cccnc1
InChIInChI=1S/C13H16N2O3/c16-12(6-5-10-3-1-7-14-9-10)15-8-2-4-11(15)13(17)18/h1,3,7,9,11H,2,4-6,8H2,(H,17,18)/t11-/m0/s1
InChIKeyVLNRDOOILPXAOE-NSHDSACASA-N
MW248.28 g/mol
LogP1.09
Rot. Bonds4

About (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 10037645) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID10037645
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1cccnc1
InChIInChI=1S/C13H16N2O3/c16-12(6-5-10-3-1-7-14-9-10)15-8-2-4-11(15)13(17)18/h1,3,7,9,11H,2,4-6,8H2,(H,17,18)/t11-/m0/s1
InChIKeyVLNRDOOILPXAOE-NSHDSACASA-N
XLogP1.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid (CID 10037645) is (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCc1cccnc1.
What is the InChIKey of (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VLNRDOOILPXAOE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(6-5-10-3-1-7-14-9-10)15-8-2-4-11(15)13(17)18/h1,3,7,9,11H,2,4-6,8H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.28 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 (2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10037645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).