[(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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Related Compounds

3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
CID 12723173
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate
CID 12058365
[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate
CID 139093019

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).