tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate

C21H23NO3 — CID 135021427

IUPACtert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)24-20(23)22-18(16-10-6-4-7-11-16)14-15-19(25-22)17-12-8-5-9-13-17/h4-15,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyKQXGPTFHMCENRO-RBUKOAKNSA-N
MW337.42 g/mol
LogP5.21
Rot. Bonds2

About tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate

tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 135021427) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID135021427
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-21(2,3)24-20(23)22-18(16-10-6-4-7-11-16)14-15-19(25-22)17-12-8-5-9-13-17/h4-15,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyKQXGPTFHMCENRO-RBUKOAKNSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate (CID 135021427) is tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate is CC(C)(C)OC(=O)N1O[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is KQXGPTFHMCENRO-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)24-20(23)22-18(16-10-6-4-7-11-16)14-15-19(25-22)17-12-8-5-9-13-17/h4-15,18-19H,1-3H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 135021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).