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

C19H21BrN2O3 — CID 168840271

IUPACtert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)COc2ncc(Br)cc2N1
InChIInChI=1S/C19H21BrN2O3/c1-18(2,3)25-17(23)19(10-13-7-5-4-6-8-13)12-24-16-15(22-19)9-14(20)11-21-16/h4-9,11,22H,10,12H2,1-3H3/t19-/m0/s1
InChIKeySIQISYRVCVVWLR-IBGZPJMESA-N
MW405.29 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate (PubChem CID 168840271) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate
PubChem CID168840271
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nametert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)COc2ncc(Br)cc2N1
InChIInChI=1S/C19H21BrN2O3/c1-18(2,3)25-17(23)19(10-13-7-5-4-6-8-13)12-24-16-15(22-19)9-14(20)11-21-16/h4-9,11,22H,10,12H2,1-3H3/t19-/m0/s1
InChIKeySIQISYRVCVVWLR-IBGZPJMESA-N
XLogP3.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 175410908
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate
CID 102295144
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
CID 142256055
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
(2S)-2-benzyl-4-oxoazetidine-2-carboxylic acid
CID 10536224
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate (CID 168840271) is tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate is CC(C)(C)OC(=O)[C@]1(Cc2ccccc2)COc2ncc(Br)cc2N1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate?
The InChIKey is SIQISYRVCVVWLR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-18(2,3)25-17(23)19(10-13-7-5-4-6-8-13)12-24-16-15(22-19)9-14(20)11-21-16/h4-9,11,22H,10,12H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate?
tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-7-bromo-1,3-dihydropyrido[2,3-b][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 168840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).