tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate

C15H19NO3 — CID 11207712

IUPACtert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCC=CC1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(17)16-13(10-7-11-18-16)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3
InChIKeyZHEAFKYKTKNSOG-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate

tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 11207712) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID11207712
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCC=CC1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(17)16-13(10-7-11-18-16)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3
InChIKeyZHEAFKYKTKNSOG-UHFFFAOYSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3,5-diphenyl-3H-1,2-oxazole-2-carboxylate
CID 135031330
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate (CID 11207712) is tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate is CC(C)(C)OC(=O)N1OCC=CC1c1ccccc1.
What is the InChIKey of tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is ZHEAFKYKTKNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(17)16-13(10-7-11-18-16)12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3.
What are the key properties of tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 11207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).