1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C16H15N3O3 — CID 168691246

IUPAC1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nccc(-c2cccc(N3CC(C(=O)O)CC3=O)c2)n1
InChIInChI=1S/C16H15N3O3/c1-10-17-6-5-14(18-10)11-3-2-4-13(7-11)19-9-12(16(21)22)8-15(19)20/h2-7,12H,8-9H2,1H3,(H,21,22)
InChIKeyNTRJHGOTMQQNFF-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.89
Rot. Bonds3

About 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691246) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691246
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nccc(-c2cccc(N3CC(C(=O)O)CC3=O)c2)n1
InChIInChI=1S/C16H15N3O3/c1-10-17-6-5-14(18-10)11-3-2-4-13(7-11)19-9-12(16(21)22)8-15(19)20/h2-7,12H,8-9H2,1H3,(H,21,22)
InChIKeyNTRJHGOTMQQNFF-UHFFFAOYSA-N
XLogP1.89
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166185988
(3R)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95140306
1-[3-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692194
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid
CID 95136327
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691246) is 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1nccc(-c2cccc(N3CC(C(=O)O)CC3=O)c2)n1.
What is the InChIKey of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NTRJHGOTMQQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-17-6-5-14(18-10)11-3-2-4-13(7-11)19-9-12(16(21)22)8-15(19)20/h2-7,12H,8-9H2,1H3,(H,21,22).
What are the key properties of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).