(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

C13H17N3O4 — CID 131926677

IUPAC(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)n1
InChIInChI=1S/C13H17N3O4/c1-8-6-9(2)16(13(20)14-8)7-11(17)15-5-3-4-10(15)12(18)19/h6,10H,3-5,7H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPPPQDOAQQGADSL-JTQLQIEISA-N
MW279.30 g/mol
LogP-0.06
Rot. Bonds3

About (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 131926677) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID131926677
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)n1
InChIInChI=1S/C13H17N3O4/c1-8-6-9(2)16(13(20)14-8)7-11(17)15-5-3-4-10(15)12(18)19/h6,10H,3-5,7H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPPPQDOAQQGADSL-JTQLQIEISA-N
XLogP-0.06
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 69232166
1-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 69232168
5-(4,6-Dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
CID 28971807
1-[2-(2-Oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355585
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355697
1-[2-[Cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441840
methyl (2S*,4R*)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 46992451
(2S)-1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136710
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
(2R)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921972
(2R)-1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 78922052
(2S)-1-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 131938788

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 131926677) is (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)n(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)n1.
What is the InChIKey of (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PPPQDOAQQGADSL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-9(2)16(13(20)14-8)7-11(17)15-5-3-4-10(15)12(18)19/h6,10H,3-5,7H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131926677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).