[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate

C17H13FN2O7 — CID 86749722

IUPAC[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccccc2F)CO1
InChIInChI=1S/C17H13FN2O7/c1-10(17(9-26-17)14-4-2-3-5-15(14)18)27-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h2-8,10H,9H2,1H3/t10-,17+/m0/s1
InChIKeyCAALRVSUFOWBNX-DYZYQPBXSA-N
MW376.30 g/mol
LogP3.11
Rot. Bonds6

About [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate

[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate (PubChem CID 86749722) has the molecular formula C17H13FN2O7 and a molecular weight of 376.30 g/mol. Its IUPAC name is [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate
PubChem CID86749722
Molecular FormulaC17H13FN2O7
Molecular Weight376.30 g/mol
Exact Mass376.07
IUPAC Name[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccccc2F)CO1
InChIInChI=1S/C17H13FN2O7/c1-10(17(9-26-17)14-4-2-3-5-15(14)18)27-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h2-8,10H,9H2,1H3/t10-,17+/m0/s1
InChIKeyCAALRVSUFOWBNX-DYZYQPBXSA-N
XLogP3.11
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate (CID 86749722) is [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccccc2F)CO1.
What is the InChIKey of [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate?
The InChIKey is CAALRVSUFOWBNX-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H13FN2O7/c1-10(17(9-26-17)14-4-2-3-5-15(14)18)27-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h2-8,10H,9H2,1H3/t10-,17+/m0/s1.
What are the key properties of [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate?
[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate has a molecular weight of 376.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 86749722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).