tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate

C21H33NO3Si — CID 135009702

IUPACtert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate
SMILESCC1=C(C[Si](C)(C)C)[C@@H](C)N(C(=O)OC(C)(C)C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H33NO3Si/c1-15-18(14-26(6,7)8)16(2)22(20(23)24-21(3,4)5)25-19(15)17-12-10-9-11-13-17/h9-13,16,19H,14H2,1-8H3/t16-,19-/m1/s1
InChIKeyWODQMCXLQANUIU-VQIMIIECSA-N
MW375.59 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate

tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate (PubChem CID 135009702) has the molecular formula C21H33NO3Si and a molecular weight of 375.59 g/mol. Its IUPAC name is tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate
PubChem CID135009702
Molecular FormulaC21H33NO3Si
Molecular Weight375.59 g/mol
Exact Mass375.22
IUPAC Nametert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate
SMILESCC1=C(C[Si](C)(C)C)[C@@H](C)N(C(=O)OC(C)(C)C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H33NO3Si/c1-15-18(14-26(6,7)8)16(2)22(20(23)24-21(3,4)5)25-19(15)17-12-10-9-11-13-17/h9-13,16,19H,14H2,1-8H3/t16-,19-/m1/s1
InChIKeyWODQMCXLQANUIU-VQIMIIECSA-N
XLogP5.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate (CID 135009702) is tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate is CC1=C(C[Si](C)(C)C)[C@@H](C)N(C(=O)OC(C)(C)C)O[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is WODQMCXLQANUIU-VQIMIIECSA-N. The full InChI is InChI=1S/C21H33NO3Si/c1-15-18(14-26(6,7)8)16(2)22(20(23)24-21(3,4)5)25-19(15)17-12-10-9-11-13-17/h9-13,16,19H,14H2,1-8H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 375.59 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S)-3,5-dimethyl-6-phenyl-4-(trimethylsilylmethyl)-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 135009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).