[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate

C17H17NO6 — CID 9454886

IUPAC[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C17H17NO6/c1-9-7-11(3)13(8-10(9)2)16(19)12(4)23-17(20)14-5-6-15(24-14)18(21)22/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyXNVAQOZCQRNFID-GFCCVEGCSA-N
MW331.32 g/mol
LogP3.54
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 9454886) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID9454886
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C17H17NO6/c1-9-7-11(3)13(8-10(9)2)16(19)12(4)23-17(20)14-5-6-15(24-14)18(21)22/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyXNVAQOZCQRNFID-GFCCVEGCSA-N
XLogP3.54
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
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-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454883
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrofuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9454944
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 8020855
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate (CID 9454886) is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate is Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is XNVAQOZCQRNFID-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO6/c1-9-7-11(3)13(8-10(9)2)16(19)12(4)23-17(20)14-5-6-15(24-14)18(21)22/h5-8,12H,1-4H3/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate?
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).