(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C13H19N3O3 — CID 136954404

IUPAC(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-7(2)12-14-10(4-11(17)15-12)16-5-8(3)9(6-16)13(18)19/h4,7-9H,5-6H2,1-3H3,(H,18,19)(H,14,15,17)/t8-,9-/m1/s1
InChIKeyWYMZYZSHMPIWJI-RKDXNWHRSA-N
MW265.31 g/mol
LogP1.05
Rot. Bonds3

About (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136954404) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136954404
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-7(2)12-14-10(4-11(17)15-12)16-5-8(3)9(6-16)13(18)19/h4,7-9H,5-6H2,1-3H3,(H,18,19)(H,14,15,17)/t8-,9-/m1/s1
InChIKeyWYMZYZSHMPIWJI-RKDXNWHRSA-N
XLogP1.05
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958918
4-(3,5-dimethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973398
4-(3-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137013272
4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholine-2-carboxylic acid
CID 137015781
2-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 136958773
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
4-[3-(methylamino)pyrrolidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978866
methyl N-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 137009937
4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989987
4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989600
2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009792
7-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137009803

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136954404) is (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC(C)c1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WYMZYZSHMPIWJI-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7(2)12-14-10(4-11(17)15-12)16-5-8(3)9(6-16)13(18)19/h4,7-9H,5-6H2,1-3H3,(H,18,19)(H,14,15,17)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136954404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).