methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate

C13H17N3O4 — CID 43431614

IUPACmethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-3-7-15(8-4-10)11(17)9-16-6-2-5-14-13(16)19/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyHWEMGTLQIMKRBG-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.35
Rot. Bonds3

About methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 43431614) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID43431614
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)10-3-7-15(8-4-10)11(17)9-16-6-2-5-14-13(16)19/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyHWEMGTLQIMKRBG-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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Related Compounds

1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 43354154
Ethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
CID 43431547
Ethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate
CID 43431613
Methyl 4-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 54942069
2-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid
CID 62689562
4-Methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63123079
4-Ethyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63125309
1-[2-(5-Methyl-2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63206073
Methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
CID 78919697
methyl (3S)-1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-3-carboxylate
CID 78919704
Methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 78968031
Methyl 4-methyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 80192874

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate (CID 43431614) is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cn2cccnc2=O)CC1.
What is the InChIKey of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is HWEMGTLQIMKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(18)10-3-7-15(8-4-10)11(17)9-16-6-2-5-14-13(16)19/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidine-4-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-4-carboxylate is sourced from PubChem (CID 43431614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).