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

C12H14N2O5 — CID 79936676

IUPAC5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C12H14N2O5/c1-7-8(3-9(19-7)12(17)18)4-14-6-10(15)13(2)5-11(14)16/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyUISYKIUJIKARCT-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.09
Rot. Bonds3

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

5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 79936676) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID79936676
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C12H14N2O5/c1-7-8(3-9(19-7)12(17)18)4-14-6-10(15)13(2)5-11(14)16/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyUISYKIUJIKARCT-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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Related Compounds

5-methyl-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]furan-2-carboxylic acid
CID 62273798
2-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 79936785
5-methyl-4-[(3-oxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 79468797
3-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 79936121
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 66076326
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 62889997
5-methyl-4-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]furan-2-carboxylic acid
CID 62273109
5-methyl-4-[(3-methyl-2-oxopiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 104680451
5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid
CID 64591820
5-methyl-4-[(3-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 62923188
4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 102959563

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid (CID 79936676) is 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CC(=O)N(C)CC1=O.
What is the InChIKey of 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is UISYKIUJIKARCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-8(3-9(19-7)12(17)18)4-14-6-10(15)13(2)5-11(14)16/h3H,4-6H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid?
5-methyl-4-[(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 5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 79936676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).