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

C18H15FN2O5 — CID 46889288

IUPACbenzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESC[C@@H]1OC(c2ccc(F)cc2[N+](=O)[O-])=N[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H15FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9,11,16H,10H2,1H3/t11-,16-/m0/s1
InChIKeyTXSVOGMAZLSLPW-ZBEGNZNMSA-N
MW358.33 g/mol
LogP3.01
Rot. Bonds5

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

benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46889288) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46889288
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Namebenzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESC[C@@H]1OC(c2ccc(F)cc2[N+](=O)[O-])=N[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H15FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9,11,16H,10H2,1H3/t11-,16-/m0/s1
InChIKeyTXSVOGMAZLSLPW-ZBEGNZNMSA-N
XLogP3.01
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46889288) is benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is C[C@@H]1OC(c2ccc(F)cc2[N+](=O)[O-])=N[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is TXSVOGMAZLSLPW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9,11,16H,10H2,1H3/t11-,16-/m0/s1.
What are the key properties of benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 358.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-2-(4-fluoro-2-nitrophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46889288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).