[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate

C15H19NO6 — CID 129364281

IUPAC[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate
SMILESCC(C)(C)C(=O)O[C@@H](COC(=O)c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-15(2,3)14(18)22-12(9-16(19)20)10-21-13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyPTFOVGOQTRCHJP-GFCCVEGCSA-N
MW309.32 g/mol
LogP2.08
Rot. Bonds6

About [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate

[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate (PubChem CID 129364281) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate
PubChem CID129364281
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate
SMILESCC(C)(C)C(=O)O[C@@H](COC(=O)c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-15(2,3)14(18)22-12(9-16(19)20)10-21-13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyPTFOVGOQTRCHJP-GFCCVEGCSA-N
XLogP2.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.08
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)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(3-methyl-2-nitrobut-3-enyl) benzoate
CID 15931042
2-propanoyloxypentyl benzoate
CID 142753434
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2,4-dibromo-4,4-difluorobutyl) benzoate
CID 54143178
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate?
The IUPAC name of [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate (CID 129364281) is [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate.
What is the SMILES notation for [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate?
The canonical SMILES for [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate is CC(C)(C)C(=O)O[C@@H](COC(=O)c1ccccc1)C[N+](=O)[O-].
What is the InChIKey of [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate?
The InChIKey is PTFOVGOQTRCHJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO6/c1-15(2,3)14(18)22-12(9-16(19)20)10-21-13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate?
[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate has a molecular weight of 309.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate is sourced from PubChem (CID 129364281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).