methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate

C18H18N2O5 — CID 24757626

IUPACmethyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2[N+](=O)[O-])C[C@H](c2ccccc2)N(C)O1
InChIInChI=1S/C18H18N2O5/c1-19-16(13-8-4-3-5-9-13)12-18(25-19,17(21)24-2)14-10-6-7-11-15(14)20(22)23/h3-11,16H,12H2,1-2H3/t16-,18-/m1/s1
InChIKeyHGAWKZPXWWCGJO-SJLPKXTDSA-N
MW342.35 g/mol
LogP2.97
Rot. Bonds4

About methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate

methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 24757626) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID24757626
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2[N+](=O)[O-])C[C@H](c2ccccc2)N(C)O1
InChIInChI=1S/C18H18N2O5/c1-19-16(13-8-4-3-5-9-13)12-18(25-19,17(21)24-2)14-10-6-7-11-15(14)20(22)23/h3-11,16H,12H2,1-2H3/t16-,18-/m1/s1
InChIKeyHGAWKZPXWWCGJO-SJLPKXTDSA-N
XLogP2.97
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.97
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

trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
methyl 1,2,6-trimethyl-4-(2-nitrophenyl)pyridine-4-carboxylate
CID 68938598
methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
CID 50994231
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate
CID 126455372
methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139255347
ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 97038319
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 20825299
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate (CID 24757626) is methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@]1(c2ccccc2[N+](=O)[O-])C[C@H](c2ccccc2)N(C)O1.
What is the InChIKey of methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is HGAWKZPXWWCGJO-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-19-16(13-8-4-3-5-9-13)12-18(25-19,17(21)24-2)14-10-6-7-11-15(14)20(22)23/h3-11,16H,12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 24757626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).