2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid

C16H13N3O4 — CID 138523512

IUPAC2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(=O)[C@H]1CN(c2cncnc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H13N3O4/c20-14(16(22)23)12-8-19(11-6-17-9-18-7-11)15(21)13(12)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,22,23)/t12-,13+/m0/s1
InChIKeyXKYVHXORFMJQFI-QWHCGFSZSA-N
MW311.30 g/mol
LogP0.88
Rot. Bonds4

About 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid

2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid (PubChem CID 138523512) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid
PubChem CID138523512
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(=O)[C@H]1CN(c2cncnc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H13N3O4/c20-14(16(22)23)12-8-19(11-6-17-9-18-7-11)15(21)13(12)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,22,23)/t12-,13+/m0/s1
InChIKeyXKYVHXORFMJQFI-QWHCGFSZSA-N
XLogP0.88
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid (CID 138523512) is 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid is O=C(O)C(=O)[C@H]1CN(c2cncnc2)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid?
The InChIKey is XKYVHXORFMJQFI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-14(16(22)23)12-8-19(11-6-17-9-18-7-11)15(21)13(12)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid?
2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 138523512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).