N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide

C18H26N2O4 — CID 11110418

IUPACN-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
SMILESCC(C)(C)OC(=O)N1[C@H](/C=[N+](\[O-])Cc2ccccc2)COC1(C)C
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-15(13-23-18(20,4)5)12-19(22)11-14-9-7-6-8-10-14/h6-10,12,15H,11,13H2,1-5H3/b19-12-/t15-/m1/s1
InChIKeyKUMYVKXVMPKUHZ-VUFYJBQKSA-N
MW334.42 g/mol
LogP3.14
Rot. Bonds3

About N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide

N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide (PubChem CID 11110418) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
PubChem CID11110418
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
SMILESCC(C)(C)OC(=O)N1[C@H](/C=[N+](\[O-])Cc2ccccc2)COC1(C)C
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-15(13-23-18(20,4)5)12-19(22)11-14-9-7-6-8-10-14/h6-10,12,15H,11,13H2,1-5H3/b19-12-/t15-/m1/s1
InChIKeyKUMYVKXVMPKUHZ-VUFYJBQKSA-N
XLogP3.14
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
CID 11748727
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10948103
tert-butyl (4S)-4-(benzyliminomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11347712
N-benzyl-1-[(4R,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 15441177
N-benzyl-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 24755424
1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide
CID 44247859
tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 134874320
Tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134877563
tert-butyl (4R)-4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134925340
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide
CID 134942399
lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate
CID 164670015
tert-butyl (2S)-2-(benzyliminomethyl)pyrrolidine-1-carboxylate
CID 10869946

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide (CID 11110418) is N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide is CC(C)(C)OC(=O)N1[C@H](/C=[N+](\[O-])Cc2ccccc2)COC1(C)C.
What is the InChIKey of N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide?
The InChIKey is KUMYVKXVMPKUHZ-VUFYJBQKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-15(13-23-18(20,4)5)12-19(22)11-14-9-7-6-8-10-14/h6-10,12,15H,11,13H2,1-5H3/b19-12-/t15-/m1/s1.
What are the key properties of N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide?
N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide has a molecular weight of 334.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide is sourced from PubChem (CID 11110418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).