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

C13H17N3O4 — CID 78986617

IUPACmethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-5-2-3-8-16(10)11(17)9-15-7-4-6-14-13(15)19/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyWWCYJTPFPQIQHZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.20
Rot. Bonds3

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

methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate (PubChem CID 78986617) 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-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate
PubChem CID78986617
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-5-2-3-8-16(10)11(17)9-15-7-4-6-14-13(15)19/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyWWCYJTPFPQIQHZ-UHFFFAOYSA-N
XLogP-0.20
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 ≤ 5-0.20
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-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate (CID 78986617) is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)Cn1cccnc1=O.
What is the InChIKey of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate?
The InChIKey is WWCYJTPFPQIQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(18)10-5-2-3-8-16(10)11(17)9-15-7-4-6-14-13(15)19/h4,6-7,10H,2-3,5,8-9H2,1H3.
What are the key properties of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate?
methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-2-carboxylate has a molecular weight of 279.30 g/mol, XLogP of -0.20, 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-2-carboxylate is sourced from PubChem (CID 78986617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).