(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 51970559

IUPAC(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C13H16N2O3/c1-8(2)15-11(16)7-9(13(17)18)12(15)10-5-3-4-6-14-10/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyYKPGTPDRMJJFDN-JOYOIKCWSA-N
MW248.28 g/mol
LogP1.46
Rot. Bonds3

About (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid

(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 51970559) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID51970559
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C13H16N2O3/c1-8(2)15-11(16)7-9(13(17)18)12(15)10-5-3-4-6-14-10/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyYKPGTPDRMJJFDN-JOYOIKCWSA-N
XLogP1.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-5-oxo-2-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 63379392
2-(2-cyclopropylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79972285
2-(2-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379248
2-(2-ethylpyrazol-3-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 114557623
1-tert-butyl-6-oxo-2-pyridin-2-ylpiperidine-3-carboxylic acid
CID 63379159
2-(3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379294
2-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379249
(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217803
1-[2-(dimethylamino)ethyl]-6-oxo-2-pyridin-2-ylpiperidine-3-carboxylic acid
CID 82021519
1-methyl-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 82395989
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
1-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81313302

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 51970559) is (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid is CC(C)N1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccn1.
What is the InChIKey of (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YKPGTPDRMJJFDN-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)15-11(16)7-9(13(17)18)12(15)10-5-3-4-6-14-10/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-oxo-1-propan-2-yl-2-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51970559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).