3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate

C18H20N2O7 — CID 176585284

IUPAC3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)oc(N)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20N2O7/c1-5-25-16(21)12-13(17(22)27-18(2,3)4)15(19)26-14(12)10-6-8-11(9-7-10)20(23)24/h6-9H,5,19H2,1-4H3
InChIKeyLJJLCZFDDRATLR-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.57
Rot. Bonds5

About 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate (PubChem CID 176585284) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
PubChem CID176585284
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)oc(N)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20N2O7/c1-5-25-16(21)12-13(17(22)27-18(2,3)4)15(19)26-14(12)10-6-8-11(9-7-10)20(23)24/h6-9H,5,19H2,1-4H3
InChIKeyLJJLCZFDDRATLR-UHFFFAOYSA-N
XLogP3.57
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 71613120
1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
CID 46944533
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
CID 134095645
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
CID 71604890
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate (CID 176585284) is 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)oc(N)c1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The InChIKey is LJJLCZFDDRATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-5-25-16(21)12-13(17(22)27-18(2,3)4)15(19)26-14(12)10-6-8-11(9-7-10)20(23)24/h6-9H,5,19H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 176585284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).