tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C19H21BrN2O3 — CID 175410908

IUPACtert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)cnc2OCC1Cc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(23)22-15(9-13-7-5-4-6-8-13)12-24-17-16(22)10-14(20)11-21-17/h4-8,10-11,15H,9,12H2,1-3H3
InChIKeyJCMRVTWQDBEXCL-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 175410908) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID175410908
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nametert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)cnc2OCC1Cc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(23)22-15(9-13-7-5-4-6-8-13)12-24-17-16(22)10-14(20)11-21-17/h4-8,10-11,15H,9,12H2,1-3H3
InChIKeyJCMRVTWQDBEXCL-UHFFFAOYSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526576
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526510
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176826601
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 175410908) is tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(Br)cnc2OCC1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is JCMRVTWQDBEXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(23)22-15(9-13-7-5-4-6-8-13)12-24-17-16(22)10-14(20)11-21-17/h4-8,10-11,15H,9,12H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 175410908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).