tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate

C16H23BrN2O4 — CID 139247452

IUPACtert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CCC(=O)N2[C@H]2CCC[C@@H](Br)[C@@H]21
InChIInChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(22)19-13-9(17)5-4-6-10(13)18-11(14(19)21)7-8-12(18)20/h9-11,13H,4-8H2,1-3H3/t9-,10+,11+,13+/m1/s1
InChIKeyFJRFGLCKBAUEOU-BLFANLJRSA-N
MW387.27 g/mol
LogP2.44
Rot. Bonds

About tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate

tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate (PubChem CID 139247452) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate
PubChem CID139247452
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Nametert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CCC(=O)N2[C@H]2CCC[C@@H](Br)[C@@H]21
InChIInChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(22)19-13-9(17)5-4-6-10(13)18-11(14(19)21)7-8-12(18)20/h9-11,13H,4-8H2,1-3H3/t9-,10+,11+,13+/m1/s1
InChIKeyFJRFGLCKBAUEOU-BLFANLJRSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 101433051
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
CID 146633700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate?
The IUPAC name of tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate (CID 139247452) is tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2CCC(=O)N2[C@H]2CCC[C@@H](Br)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate?
The InChIKey is FJRFGLCKBAUEOU-BLFANLJRSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(22)19-13-9(17)5-4-6-10(13)18-11(14(19)21)7-8-12(18)20/h9-11,13H,4-8H2,1-3H3/t9-,10+,11+,13+/m1/s1.
What are the key properties of tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate?
tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate is sourced from PubChem (CID 139247452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).