benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H13FN2O5 — CID 46201214

IUPACbenzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])c(F)c2)=N1
InChIInChI=1S/C17H13FN2O5/c18-13-8-12(6-7-15(13)20(22)23)16-19-14(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2/t14-/m0/s1
InChIKeyZLGMBELRHKCZNE-AWEZNQCLSA-N
MW344.30 g/mol
LogP2.62
Rot. Bonds5

About benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201214) has the molecular formula C17H13FN2O5 and a molecular weight of 344.30 g/mol. Its IUPAC name is benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201214
Molecular FormulaC17H13FN2O5
Molecular Weight344.30 g/mol
Exact Mass344.08
IUPAC Namebenzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])c(F)c2)=N1
InChIInChI=1S/C17H13FN2O5/c18-13-8-12(6-7-15(13)20(22)23)16-19-14(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2/t14-/m0/s1
InChIKeyZLGMBELRHKCZNE-AWEZNQCLSA-N
XLogP2.62
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.62
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

4-(4-Nitrobenzylidene)-2-phenyl-2-oxazolin-5-one
CID 1549989
(Z)-4-(2-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 1550850
2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
Malonic Acid Bis(4-nitrobenzyl) Ester
CID 313754
4-[3-(2-Nitro-phenyl)-allylidene]-2-phenyl-4H-oxazol-5-one
CID 5754840
(S)-benzyl 2-(4-fluoro-3-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201213
5(4H)-Oxazolone, 4-[(4-nitrophenyl)methylene]-2-phenyl-
CID 230001
(Z)-4-(4-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 1549990
(4Z)-4-(3-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 5396086
N-hydroxy-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxamide
CID 10922966
benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201212
benzyl (4S)-2-(2-fluoro-4-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201246

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201214) is benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])c(F)c2)=N1.
What is the InChIKey of benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is ZLGMBELRHKCZNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13FN2O5/c18-13-8-12(6-7-15(13)20(22)23)16-19-14(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2/t14-/m0/s1.
What are the key properties of benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(3-fluoro-4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).