[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C12H15N3O7 — CID 2491159

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O7/c1-12(2,3)14-11(18)13-8(16)6-21-10(17)7-4-5-9(22-7)15(19)20/h4-5H,6H2,1-3H3,(H2,13,14,16,18)
InChIKeySCRGVUDHDNZDCI-UHFFFAOYSA-N
MW313.27 g/mol
LogP0.97
Rot. Bonds4

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2491159) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2491159
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O7/c1-12(2,3)14-11(18)13-8(16)6-21-10(17)7-4-5-9(22-7)15(19)20/h4-5H,6H2,1-3H3,(H2,13,14,16,18)
InChIKeySCRGVUDHDNZDCI-UHFFFAOYSA-N
XLogP0.97
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2491159) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is SCRGVUDHDNZDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-12(2,3)14-11(18)13-8(16)6-21-10(17)7-4-5-9(22-7)15(19)20/h4-5H,6H2,1-3H3,(H2,13,14,16,18).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 313.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2491159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).