2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid

C17H15N3O4 — CID 138523406

IUPAC2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1CN(c2cnccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H15N3O4/c21-15(17(23)24)13-10-20(14-9-18-6-7-19-14)16(22)12(13)8-11-4-2-1-3-5-11/h1-7,9,12-13H,8,10H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyFAHPDLTWHPKUIQ-OLZOCXBDSA-N
MW325.32 g/mol
LogP0.95
Rot. Bonds5

About 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid

2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid (PubChem CID 138523406) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
PubChem CID138523406
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1CN(c2cnccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H15N3O4/c21-15(17(23)24)13-10-20(14-9-18-6-7-19-14)16(22)12(13)8-11-4-2-1-3-5-11/h1-7,9,12-13H,8,10H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyFAHPDLTWHPKUIQ-OLZOCXBDSA-N
XLogP0.95
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
3-[(3R,4R)-4-benzyl-1-(2-chloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
CID 154608696
(3R)-5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxylic acid
CID 28875657
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
CID 166850913
1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxamide
CID 168698605
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 97422517
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537
(3S)-N-(1-benzylpiperidin-4-yl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 51934536
N-phenyl-2-[4-(1-pyrazin-2-ylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 43062241

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid (CID 138523406) is 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid is O=C(O)C(=O)[C@H]1CN(c2cnccn2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid?
The InChIKey is FAHPDLTWHPKUIQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-15(17(23)24)13-10-20(14-9-18-6-7-19-14)16(22)12(13)8-11-4-2-1-3-5-11/h1-7,9,12-13H,8,10H2,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid?
2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid has a molecular weight of 325.32 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 138523406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).