(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid

C12H17N3O3 — CID 138585431

IUPAC(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESNc1cccn(CCN2CCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C12H17N3O3/c13-9-3-1-6-15(11(9)16)8-7-14-5-2-4-10(14)12(17)18/h1,3,6,10H,2,4-5,7-8,13H2,(H,17,18)/t10-/m0/s1
InChIKeyXSFQCGMGDYJPEM-JTQLQIEISA-N
MW251.29 g/mol
LogP-0.02
Rot. Bonds4

About (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 138585431) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID138585431
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESNc1cccn(CCN2CCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C12H17N3O3/c13-9-3-1-6-15(11(9)16)8-7-14-5-2-4-10(14)12(17)18/h1,3,6,10H,2,4-5,7-8,13H2,(H,17,18)/t10-/m0/s1
InChIKeyXSFQCGMGDYJPEM-JTQLQIEISA-N
XLogP-0.02
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid (CID 138585431) is (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid is Nc1cccn(CCN2CCC[C@H]2C(=O)O)c1=O.
What is the InChIKey of (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XSFQCGMGDYJPEM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9-3-1-6-15(11(9)16)8-7-14-5-2-4-10(14)12(17)18/h1,3,6,10H,2,4-5,7-8,13H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138585431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).