6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine

C24H33NO — CID 101477807

IUPAC6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine
SMILESC[C@@H](c1ccccc1)N1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C24H33NO/c1-17(18-11-9-8-10-12-18)25-15-19-13-20(23(2,3)4)14-21(24(5,6)7)22(19)26-16-25/h8-14,17H,15-16H2,1-7H3/t17-/m0/s1
InChIKeyVUCDIEYBBRNBNJ-KRWDZBQOSA-N
MW351.53 g/mol
LogP6.19
Rot. Bonds2

About 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine

6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 101477807) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID101477807
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine
SMILESC[C@@H](c1ccccc1)N1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C24H33NO/c1-17(18-11-9-8-10-12-18)25-15-19-13-20(23(2,3)4)14-21(24(5,6)7)22(19)26-16-25/h8-14,17H,15-16H2,1-7H3/t17-/m0/s1
InChIKeyVUCDIEYBBRNBNJ-KRWDZBQOSA-N
XLogP6.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine (CID 101477807) is 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine is C[C@@H](c1ccccc1)N1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1.
What is the InChIKey of 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is VUCDIEYBBRNBNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33NO/c1-17(18-11-9-8-10-12-18)25-15-19-13-20(23(2,3)4)14-21(24(5,6)7)22(19)26-16-25/h8-14,17H,15-16H2,1-7H3/t17-/m0/s1.
What are the key properties of 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine?
6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 351.53 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-[(1S)-1-phenylethyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 101477807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).