methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate

C12H16N2O4 — CID 9119313

IUPACmethyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCNC(=O)C2)oc1C
InChIInChI=1S/C12H16N2O4/c1-8-10(12(16)17-2)5-9(18-8)6-14-4-3-13-11(15)7-14/h5H,3-4,6-7H2,1-2H3,(H,13,15)
InChIKeyROEZBSFRJUWTKD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.31
Rot. Bonds3

About methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate (PubChem CID 9119313) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate
PubChem CID9119313
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCNC(=O)C2)oc1C
InChIInChI=1S/C12H16N2O4/c1-8-10(12(16)17-2)5-9(18-8)6-14-4-3-13-11(15)7-14/h5H,3-4,6-7H2,1-2H3,(H,13,15)
InChIKeyROEZBSFRJUWTKD-UHFFFAOYSA-N
XLogP0.31
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate (CID 9119313) is methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate is COC(=O)c1cc(CN2CCNC(=O)C2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate?
The InChIKey is ROEZBSFRJUWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-10(12(16)17-2)5-9(18-8)6-14-4-3-13-11(15)7-14/h5H,3-4,6-7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 9119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).