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

C13H17N3O4 — CID 78919697

IUPACmethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-4-2-6-15(8-10)11(17)9-16-7-3-5-14-13(16)19/h3,5,7,10H,2,4,6,8-9H2,1H3
InChIKeyHUXDYEONDLYXMC-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.35
Rot. Bonds3

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

methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 78919697) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID78919697
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-4-2-6-15(8-10)11(17)9-16-7-3-5-14-13(16)19/h3,5,7,10H,2,4,6,8-9H2,1H3
InChIKeyHUXDYEONDLYXMC-UHFFFAOYSA-N
XLogP-0.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate (CID 78919697) is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)Cn2cccnc2=O)C1.
What is the InChIKey of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is HUXDYEONDLYXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(18)10-4-2-6-15(8-10)11(17)9-16-7-3-5-14-13(16)19/h3,5,7,10H,2,4,6,8-9H2,1H3.
What are the key properties of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate?
methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).