(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 167464072

IUPAC(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1
InChIInChI=1S/C13H16N2O3/c1-2-6-15-11(16)7-10(13(17)18)12(15)9-4-3-5-14-8-9/h3-5,8,10,12H,2,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyODJCRFJAWKSMBI-CMPLNLGQSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds4

About (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid

(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 167464072) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID167464072
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1
InChIInChI=1S/C13H16N2O3/c1-2-6-15-11(16)7-10(13(17)18)12(15)9-4-3-5-14-8-9/h3-5,8,10,12H,2,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyODJCRFJAWKSMBI-CMPLNLGQSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 167464072) is (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid is CCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1.
What is the InChIKey of (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ODJCRFJAWKSMBI-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-6-15-11(16)7-10(13(17)18)12(15)9-4-3-5-14-8-9/h3-5,8,10,12H,2,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167464072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).