tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

C17H23N3O4 — CID 170727205

IUPACtert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(C(N)=O)cc3OCC2C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)19-6-7-20-12(9-19)10-23-14-8-11(15(18)21)4-5-13(14)20/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,18,21)
InChIKeyUNTVMWKSFGULDS-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 170727205) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID170727205
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(C(N)=O)cc3OCC2C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)19-6-7-20-12(9-19)10-23-14-8-11(15(18)21)4-5-13(14)20/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,18,21)
InChIKeyUNTVMWKSFGULDS-UHFFFAOYSA-N
XLogP1.60
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate with MolForge

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Related Compounds

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 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
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 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
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 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
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)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (CID 170727205) is tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ccc(C(N)=O)cc3OCC2C1.
What is the InChIKey of tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is UNTVMWKSFGULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)19-6-7-20-12(9-19)10-23-14-8-11(15(18)21)4-5-13(14)20/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 170727205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).