3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid

C13H17N3O4 — CID 107069864

IUPAC3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2cccnc2=O)C1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-9-4-2-7-16(11(9)12(18)19)10(17)8-15-6-3-5-14-13(15)20/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyMLNBKKJATNVPDH-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.05
Rot. Bonds3

About 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid

3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 107069864) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID107069864
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2cccnc2=O)C1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-9-4-2-7-16(11(9)12(18)19)10(17)8-15-6-3-5-14-13(15)20/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyMLNBKKJATNVPDH-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43170148
1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172030
1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid
CID 43355988
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43469694
2-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 61010091
2-Cyclohexyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 61015146
(2S)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136658
(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136812
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61172219
3-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-3-yl]propanoic acid
CID 61706893
3-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62218176

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid (CID 107069864) is 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid is CC1CCCN(C(=O)Cn2cccnc2=O)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is MLNBKKJATNVPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-4-2-7-16(11(9)12(18)19)10(17)8-15-6-3-5-14-13(15)20/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid?
3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107069864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).