tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate

C22H35NO4Si — CID 11509684

IUPACtert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C=C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)26-20(24)23-18(16-25-28(7,8)22(4,5)6)14-15-19(27-23)17-12-10-9-11-13-17/h9-15,18-19H,16H2,1-8H3/t18-,19+/m1/s1
InChIKeyBHUGRYQCZUGNET-MOPGFXCFSA-N
MW405.61 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate

tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 11509684) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID11509684
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Nametert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C=C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)26-20(24)23-18(16-25-28(7,8)22(4,5)6)14-15-19(27-23)17-12-10-9-11-13-17/h9-15,18-19H,16H2,1-8H3/t18-,19+/m1/s1
InChIKeyBHUGRYQCZUGNET-MOPGFXCFSA-N
XLogP5.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate (CID 11509684) is tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate is CC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C=C[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is BHUGRYQCZUGNET-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-21(2,3)26-20(24)23-18(16-25-28(7,8)22(4,5)6)14-15-19(27-23)17-12-10-9-11-13-17/h9-15,18-19H,16H2,1-8H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 405.61 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 11509684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).