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

C13H17N3O4 — CID 63133882

IUPAC3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C13H17N3O4/c1-13(11(18)19)4-2-6-16(9-13)10(17)8-15-7-3-5-14-12(15)20/h3,5,7H,2,4,6,8-9H2,1H3,(H,18,19)
InChIKeyVSJANZNBDNICSJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.04
Rot. Bonds3

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

3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 63133882) 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-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID63133882
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C13H17N3O4/c1-13(11(18)19)4-2-6-16(9-13)10(17)8-15-7-3-5-14-12(15)20/h3,5,7H,2,4,6,8-9H2,1H3,(H,18,19)
InChIKeyVSJANZNBDNICSJ-UHFFFAOYSA-N
XLogP-0.04
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 ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid (CID 63133882) is 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)Cn2cccnc2=O)C1.
What is the InChIKey of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is VSJANZNBDNICSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(11(18)19)4-2-6-16(9-13)10(17)8-15-7-3-5-14-12(15)20/h3,5,7H,2,4,6,8-9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.04, 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-3-carboxylic acid is sourced from PubChem (CID 63133882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).