[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid

C11H14N4O7 — CID 173207981

IUPAC[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid
SMILESCOC(=O)CCC(=O)ON=C(N)c1c(C)noc1NC(=O)O
InChIInChI=1S/C11H14N4O7/c1-5-8(10(22-14-5)13-11(18)19)9(12)15-21-7(17)4-3-6(16)20-2/h13H,3-4H2,1-2H3,(H2,12,15)(H,18,19)
InChIKeyRAEFUJJLWFDMCH-UHFFFAOYSA-N
MW314.25 g/mol
LogP0.19
Rot. Bonds6

About [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid

[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid (PubChem CID 173207981) has the molecular formula C11H14N4O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid
PubChem CID173207981
Molecular FormulaC11H14N4O7
Molecular Weight314.25 g/mol
Exact Mass314.09
IUPAC Name[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid
SMILESCOC(=O)CCC(=O)ON=C(N)c1c(C)noc1NC(=O)O
InChIInChI=1S/C11H14N4O7/c1-5-8(10(22-14-5)13-11(18)19)9(12)15-21-7(17)4-3-6(16)20-2/h13H,3-4H2,1-2H3,(H2,12,15)(H,18,19)
InChIKeyRAEFUJJLWFDMCH-UHFFFAOYSA-N
XLogP0.19
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid?
The IUPAC name of [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid (CID 173207981) is [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid.
What is the SMILES notation for [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid?
The canonical SMILES for [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid is COC(=O)CCC(=O)ON=C(N)c1c(C)noc1NC(=O)O.
What is the InChIKey of [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid?
The InChIKey is RAEFUJJLWFDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O7/c1-5-8(10(22-14-5)13-11(18)19)9(12)15-21-7(17)4-3-6(16)20-2/h13H,3-4H2,1-2H3,(H2,12,15)(H,18,19).
What are the key properties of [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid?
[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid has a molecular weight of 314.25 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid is sourced from PubChem (CID 173207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).