tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

C18H24BrClN2O4 — CID 163208321

IUPACtert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@@](O)(c3ccc(Br)c(Cl)c3)OC[C@@H]2C1
InChIInChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(23)21-6-7-22-11-18(24,25-10-13(22)9-21)12-4-5-14(19)15(20)8-12/h4-5,8,13,24H,6-7,9-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyQCULWZKAIQXOSX-UGSOOPFHSA-N
MW447.76 g/mol
LogP3.20
Rot. Bonds1

About tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 163208321) has the molecular formula C18H24BrClN2O4 and a molecular weight of 447.76 g/mol. Its IUPAC name is tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID163208321
Molecular FormulaC18H24BrClN2O4
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Nametert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@@](O)(c3ccc(Br)c(Cl)c3)OC[C@@H]2C1
InChIInChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(23)21-6-7-22-11-18(24,25-10-13(22)9-21)12-4-5-14(19)15(20)8-12/h4-5,8,13,24H,6-7,9-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyQCULWZKAIQXOSX-UGSOOPFHSA-N
XLogP3.20
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone
CID 155484613
tert-butyl (4aR)-10-amino-8-bromo-7-chloro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684338
[(3R,9aS)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484699
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3S,9aS)-3-(4-chloro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639458
tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684340
tert-butyl (3R,9aR)-3-(2-chloro-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123865013
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl (4aR)-8-bromo-7-chloro-10-imidazol-1-yl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684550
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 159432878
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 163208321) is tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is CC(C)(C)OC(=O)N1CCN2C[C@@](O)(c3ccc(Br)c(Cl)c3)OC[C@@H]2C1.
What is the InChIKey of tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is QCULWZKAIQXOSX-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(23)21-6-7-22-11-18(24,25-10-13(22)9-21)12-4-5-14(19)15(20)8-12/h4-5,8,13,24H,6-7,9-11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 447.76 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 163208321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).