3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid

C12H14N2O5 — CID 79936121

IUPAC3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CC(=O)N(C)CC2=O)oc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7-3-8(19-11(7)12(17)18)4-14-6-9(15)13(2)5-10(14)16/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyRSNGUYZZERXIBT-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.09
Rot. Bonds3

About 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 79936121) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID79936121
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CC(=O)N(C)CC2=O)oc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7-3-8(19-11(7)12(17)18)4-14-6-9(15)13(2)5-10(14)16/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyRSNGUYZZERXIBT-UHFFFAOYSA-N
XLogP0.09
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid (CID 79936121) is 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CC(=O)N(C)CC2=O)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is RSNGUYZZERXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-3-8(19-11(7)12(17)18)4-14-6-9(15)13(2)5-10(14)16/h3H,4-6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 79936121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).