tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

C16H22N2O3 — CID 154336197

IUPACtert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)OCCN3
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-6-4-11-8-13-14(9-12(11)10-18)20-7-5-17-13/h8-9,17H,4-7,10H2,1-3H3
InChIKeyYYOUAAZOTHZOLN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds

About tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (PubChem CID 154336197) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
PubChem CID154336197
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)OCCN3
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-6-4-11-8-13-14(9-12(11)10-18)20-7-5-17-13/h8-9,17H,4-7,10H2,1-3H3
InChIKeyYYOUAAZOTHZOLN-UHFFFAOYSA-N
XLogP2.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666975
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid
CID 154577662
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?
The IUPAC name of tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (CID 154336197) is tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)OCCN3.
What is the InChIKey of tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?
The InChIKey is YYOUAAZOTHZOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-6-4-11-8-13-14(9-12(11)10-18)20-7-5-17-13/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is sourced from PubChem (CID 154336197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).