4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid

C17H17N3O3 — CID 138523415

IUPAC4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccncn2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c21-16-14(8-12-4-2-1-3-5-12)15(17(22)23)10-20(16)9-13-6-7-18-11-19-13/h1-7,11,14-15H,8-10H2,(H,22,23)
InChIKeyYNWNMMDEXUZEOB-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.38
Rot. Bonds5

About 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid

4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 138523415) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID138523415
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccncn2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c21-16-14(8-12-4-2-1-3-5-12)15(17(22)23)10-20(16)9-13-6-7-18-11-19-13/h1-7,11,14-15H,8-10H2,(H,22,23)
InChIKeyYNWNMMDEXUZEOB-UHFFFAOYSA-N
XLogP1.38
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
CID 166850913
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
CID 138523406
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
3-propan-2-yl-1-(pyrimidin-4-ylmethyl)piperazine-2,5-dione
CID 114112313
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
[1-(pyrimidin-4-ylmethyl)azetidin-3-yl]methanol
CID 130792947
2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
CID 79605634
2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid (CID 138523415) is 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccncn2)C(=O)C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YNWNMMDEXUZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16-14(8-12-4-2-1-3-5-12)15(17(22)23)10-20(16)9-13-6-7-18-11-19-13/h1-7,11,14-15H,8-10H2,(H,22,23).
What are the key properties of 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138523415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).