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

C17H24N2O4 — CID 134942399

IUPAC1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)N1C(/C=[N+](\[O-])c2ccccc2)COC1(C)C
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(20)19-14(12-22-17(19,4)5)11-18(21)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3/b18-11-
InChIKeyMBJYBQKANFGEJQ-WQRHYEAKSA-N
MW320.39 g/mol
LogP3.27
Rot. Bonds2

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

1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide (PubChem CID 134942399) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide
PubChem CID134942399
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)N1C(/C=[N+](\[O-])c2ccccc2)COC1(C)C
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(20)19-14(12-22-17(19,4)5)11-18(21)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3/b18-11-
InChIKeyMBJYBQKANFGEJQ-WQRHYEAKSA-N
XLogP3.27
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.27
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-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 11110418
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 (4R)-2,2-dimethyl-4-(phenyliminomethyl)-1,3-oxazolidine-3-carboxylate
CID 53495692

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide?
The IUPAC name of 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide (CID 134942399) is 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide.
What is the SMILES notation for 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide?
The canonical SMILES for 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide is CC(C)(C)OC(=O)N1C(/C=[N+](\[O-])c2ccccc2)COC1(C)C.
What is the InChIKey of 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide?
The InChIKey is MBJYBQKANFGEJQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)23-15(20)19-14(12-22-17(19,4)5)11-18(21)13-9-7-6-8-10-13/h6-11,14H,12H2,1-5H3/b18-11-.
What are the key properties of 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide?
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide has a molecular weight of 320.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-N-phenylmethanimine oxide is sourced from PubChem (CID 134942399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).