tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

C17H20N4O5 — CID 171095007

IUPACtert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(C#N)c([N+](=O)[O-])cc3OC[C@@H]2C1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)26-16(22)19-4-5-20-12(9-19)10-25-15-7-13(21(23)24)11(8-18)6-14(15)20/h6-7,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVEQBNCLGWBBFRY-LBPRGKRZSA-N
MW360.37 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 171095007) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID171095007
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nametert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(C#N)c([N+](=O)[O-])cc3OC[C@@H]2C1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)26-16(22)19-4-5-20-12(9-19)10-25-15-7-13(21(23)24)11(8-18)6-14(15)20/h6-7,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVEQBNCLGWBBFRY-LBPRGKRZSA-N
XLogP2.28
TPSA108.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
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 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694982
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
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 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile
CID 171095267
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (CID 171095007) is tert-butyl (4aS)-9-cyano-8-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)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(C#N)c([N+](=O)[O-])cc3OC[C@@H]2C1.
What is the InChIKey of tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is VEQBNCLGWBBFRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(2,3)26-16(22)19-4-5-20-12(9-19)10-25-15-7-13(21(23)24)11(8-18)6-14(15)20/h6-7,12H,4-5,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 171095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).