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

C18H18N2O5 — CID 17384172

IUPACmethyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)O1
InChIInChI=1S/C18H18N2O5/c1-18(17(21)24-2)12-16(13-7-6-10-15(11-13)20(22)23)19(25-18)14-8-4-3-5-9-14/h3-11,16H,12H2,1-2H3
InChIKeyXHKZEZLVPZVWGE-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.41
Rot. Bonds4

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

methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 17384172) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID17384172
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)O1
InChIInChI=1S/C18H18N2O5/c1-18(17(21)24-2)12-16(13-7-6-10-15(11-13)20(22)23)19(25-18)14-8-4-3-5-9-14/h3-11,16H,12H2,1-2H3
InChIKeyXHKZEZLVPZVWGE-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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

dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 102485846
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135837
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl 4,5-dimethyl-2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate
CID 5004394
methyl 2-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 1188553
methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 98137487
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
4-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 100822698
methyl 2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5004396
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate (CID 17384172) is methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate is COC(=O)C1(C)CC(c2cccc([N+](=O)[O-])c2)N(c2ccccc2)O1.
What is the InChIKey of methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is XHKZEZLVPZVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-18(17(21)24-2)12-16(13-7-6-10-15(11-13)20(22)23)19(25-18)14-8-4-3-5-9-14/h3-11,16H,12H2,1-2H3.
What are the key properties of methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 17384172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).