3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide

C12H20N4O4+2 — CID 57104626

IUPAC3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
SMILESCC1COC(C(N)=O)=[N+]1CC[N+]1=C(C(N)=O)OCC1C
InChIInChI=1S/C12H18N4O4/c1-7-5-19-11(9(13)17)15(7)3-4-16-8(2)6-20-12(16)10(14)18/h7-8H,3-6H2,1-2H3,(H2-2,13,14,17,18)/p+2
InChIKeySFCPLVCDGPTDFY-UHFFFAOYSA-P
MW284.32 g/mol
LogP-2.38
Rot. Bonds5

About 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide

3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide (PubChem CID 57104626) has the molecular formula C12H20N4O4+2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide.

Molecular Properties

Compound Name3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
PubChem CID57104626
Molecular FormulaC12H20N4O4+2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
SMILESCC1COC(C(N)=O)=[N+]1CC[N+]1=C(C(N)=O)OCC1C
InChIInChI=1S/C12H18N4O4/c1-7-5-19-11(9(13)17)15(7)3-4-16-8(2)6-20-12(16)10(14)18/h7-8H,3-6H2,1-2H3,(H2-2,13,14,17,18)/p+2
InChIKeySFCPLVCDGPTDFY-UHFFFAOYSA-P
XLogP-2.38
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The IUPAC name of 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide (CID 57104626) is 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide.
What is the SMILES notation for 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The canonical SMILES for 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide is CC1COC(C(N)=O)=[N+]1CC[N+]1=C(C(N)=O)OCC1C.
What is the InChIKey of 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The InChIKey is SFCPLVCDGPTDFY-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N4O4/c1-7-5-19-11(9(13)17)15(7)3-4-16-8(2)6-20-12(16)10(14)18/h7-8H,3-6H2,1-2H3,(H2-2,13,14,17,18)/p+2.
What are the key properties of 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide has a molecular weight of 284.32 g/mol, XLogP of -2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide is sourced from PubChem (CID 57104626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).