tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

C16H20BrN3O5 — CID 155694995

IUPACtert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc([N+](=O)[O-])cc(Br)c3OC[C@@H]2C1
InChIInChI=1S/C16H20BrN3O5/c1-16(2,3)25-15(21)18-4-5-19-11(8-18)9-24-14-12(17)6-10(20(22)23)7-13(14)19/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRRFDNQBTMTWQFZ-NSHDSACASA-N
MW414.26 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 155694995) has the molecular formula C16H20BrN3O5 and a molecular weight of 414.26 g/mol. Its IUPAC name is tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID155694995
Molecular FormulaC16H20BrN3O5
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Nametert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc([N+](=O)[O-])cc(Br)c3OC[C@@H]2C1
InChIInChI=1S/C16H20BrN3O5/c1-16(2,3)25-15(21)18-4-5-19-11(8-18)9-24-14-12(17)6-10(20(22)23)7-13(14)19/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRRFDNQBTMTWQFZ-NSHDSACASA-N
XLogP3.18
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 171095007
3-[[(4aR)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-9-yl]amino]propanoic acid
CID 169207602
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 178096294
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (CID 155694995) is tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc([N+](=O)[O-])cc(Br)c3OC[C@@H]2C1.
What is the InChIKey of tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is RRFDNQBTMTWQFZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrN3O5/c1-16(2,3)25-15(21)18-4-5-19-11(8-18)9-24-14-12(17)6-10(20(22)23)7-13(14)19/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 155694995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).