[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C18H20N2O6 — CID 46790038

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O6/c1-4-11(2)13-7-5-6-8-14(13)19-17(21)12(3)25-18(22)15-9-10-16(26-15)20(23)24/h5-12H,4H2,1-3H3,(H,19,21)
InChIKeyDGVMTLSUQCCDNE-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.89
Rot. Bonds7

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 46790038) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID46790038
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O6/c1-4-11(2)13-7-5-6-8-14(13)19-17(21)12(3)25-18(22)15-9-10-16(26-15)20(23)24/h5-12H,4H2,1-3H3,(H,19,21)
InChIKeyDGVMTLSUQCCDNE-UHFFFAOYSA-N
XLogP3.89
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814303
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7765345
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 46790038) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is DGVMTLSUQCCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-11(2)13-7-5-6-8-14(13)19-17(21)12(3)25-18(22)15-9-10-16(26-15)20(23)24/h5-12H,4H2,1-3H3,(H,19,21).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 46790038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).