[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate

C13H15NO6 — CID 90474545

IUPAC[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H]([C@@H](OC(C)=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13-/m0/s1
InChIKeyAYBALPYBYZFKDS-STQMWFEESA-N
MW281.26 g/mol
LogP1.50
Rot. Bonds6

About [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate

[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate (PubChem CID 90474545) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate
PubChem CID90474545
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H]([C@@H](OC(C)=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13-/m0/s1
InChIKeyAYBALPYBYZFKDS-STQMWFEESA-N
XLogP1.50
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.50
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

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CID 106664
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Fenitropan
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1-(o-Fluorophenyl)-2-nitro-propyl acetate
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O-acetylphenylpropanolamine
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(2R,3R)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
CID 72193183
(2R,3S)-2-(2,5-difluorophenyl)-3-nitro-3,4-dihydro-2H-pyran
CID 118683884
Klrrmxjmkkihru-uhfffaoysa-
CID 10798443
[(1R)-2-methyl-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl] acetate
CID 16059109
[(1R)-1-(4-fluorophenyl)-2-methyl-2-nitropropyl] acetate
CID 101844012
[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate
CID 135039944

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate?
The IUPAC name of [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate (CID 90474545) is [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate?
The canonical SMILES for [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate is CC(=O)OC[C@@H]([C@@H](OC(C)=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate?
The InChIKey is AYBALPYBYZFKDS-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate?
[(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate has a molecular weight of 281.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-acetyloxy-2-nitro-3-phenylpropyl] acetate is sourced from PubChem (CID 90474545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).