tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate

C22H24N2O6 — CID 101004795

IUPACtert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(C)(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-21(2,3)30-20(26)23-18(25)14-22(4,16-11-8-12-17(13-16)24(27)28)29-19(23)15-9-6-5-7-10-15/h5-13,19H,14H2,1-4H3/t19-,22?/m1/s1
InChIKeySJTSHXGPKDIJQM-LCQOSCCDSA-N
MW412.44 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate

tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate (PubChem CID 101004795) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
PubChem CID101004795
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nametert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(C)(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-21(2,3)30-20(26)23-18(25)14-22(4,16-11-8-12-17(13-16)24(27)28)29-19(23)15-9-6-5-7-10-15/h5-13,19H,14H2,1-4H3/t19-,22?/m1/s1
InChIKeySJTSHXGPKDIJQM-LCQOSCCDSA-N
XLogP4.69
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.69
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

tert-butyl (2S)-6-ethyl-6-methyl-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
CID 101004794
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122554437
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate?
The IUPAC name of tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate (CID 101004795) is tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC(C)(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate?
The InChIKey is SJTSHXGPKDIJQM-LCQOSCCDSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-21(2,3)30-20(26)23-18(25)14-22(4,16-11-8-12-17(13-16)24(27)28)29-19(23)15-9-6-5-7-10-15/h5-13,19H,14H2,1-4H3/t19-,22?/m1/s1.
What are the key properties of tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate?
tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 101004795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).