(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione

C20H25NO3 — CID 2305538

IUPAC(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@](c1ccccc1)(C(C)(C)C)NC2=O
InChIInChI=1S/C20H25NO3/c1-18(2,3)20(13-9-7-6-8-10-13)21-17(23)16-14(22)11-19(4,5)12-15(16)24-20/h6-10H,11-12H2,1-5H3,(H,21,23)/t20-/m0/s1
InChIKeyUEIYKBYQBDNRLI-FQEVSTJZSA-N
MW327.42 g/mol
LogP3.68
Rot. Bonds1

About (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione

(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione (PubChem CID 2305538) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione.

Molecular Properties

Compound Name(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
PubChem CID2305538
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@](c1ccccc1)(C(C)(C)C)NC2=O
InChIInChI=1S/C20H25NO3/c1-18(2,3)20(13-9-7-6-8-10-13)21-17(23)16-14(22)11-19(4,5)12-15(16)24-20/h6-10H,11-12H2,1-5H3,(H,21,23)/t20-/m0/s1
InChIKeyUEIYKBYQBDNRLI-FQEVSTJZSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione with MolForge

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Related Compounds

7,7-Dimethyl-2-trifluoromethyl-2-phenyl-7,8-dihydro-2h-1,3-benzoxazine-4,5(3h,6h)-dione
CID 129742234
2-Trifluoromethyl-2-phenyl-7,8-dihydro-2h-1,3-benzoxazine-4,5(3h,6h)-dione
CID 129742532
2-Trifluoromethyl-2-phenyl-7,8-dihydrospiro-(1,3-benzoxazine-7,1'-cyclohexane)-4,5(3h,6h)-dione
CID 129742596
2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 3670729
7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 3093513
N-(4-oxo-2-phenyl-3,5,6,7-tetrahydro-1-benzofuran-2-yl)acetamide
CID 134852127
(2R)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 1106868
(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 1106869
2-Benzyl-6-methyl-2-phenyl-2,3-dihydro-1,3-oxazin-4-one
CID 569072
6-Methyl-2,2-diphenyl-2,3-dihydro-1,3-oxazin-4-one
CID 602055
(2S)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 2305539
5-ethoxy-4-methyl-3,5-diphenyl-1H-pyrrol-2-one
CID 13046809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The IUPAC name of (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione (CID 2305538) is (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione.
What is the SMILES notation for (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The canonical SMILES for (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione is CC1(C)CC(=O)C2=C(C1)O[C@@](c1ccccc1)(C(C)(C)C)NC2=O.
What is the InChIKey of (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The InChIKey is UEIYKBYQBDNRLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO3/c1-18(2,3)20(13-9-7-6-8-10-13)21-17(23)16-14(22)11-19(4,5)12-15(16)24-20/h6-10H,11-12H2,1-5H3,(H,21,23)/t20-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione has a molecular weight of 327.42 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione is sourced from PubChem (CID 2305538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).