tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

C17H25N3O3 — CID 155694982

IUPACtert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCc1cc(N)cc2c1N1CCN(C(=O)OC(C)(C)C)C[C@H]1CO2
InChIInChI=1S/C17H25N3O3/c1-11-7-12(18)8-14-15(11)20-6-5-19(9-13(20)10-22-14)16(21)23-17(2,3)4/h7-8,13H,5-6,9-10,18H2,1-4H3/t13-/m0/s1
InChIKeyYEXBSBLQVWCVAR-ZDUSSCGKSA-N
MW319.41 g/mol
LogP2.40
Rot. Bonds

About tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate

tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 155694982) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID155694982
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCc1cc(N)cc2c1N1CCN(C(=O)OC(C)(C)C)C[C@H]1CO2
InChIInChI=1S/C17H25N3O3/c1-11-7-12(18)8-14-15(11)20-6-5-19(9-13(20)10-22-14)16(21)23-17(2,3)4/h7-8,13H,5-6,9-10,18H2,1-4H3/t13-/m0/s1
InChIKeyYEXBSBLQVWCVAR-ZDUSSCGKSA-N
XLogP2.40
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
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 (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 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-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
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 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
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 (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 (11R)-4-amino-6-chloro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820991

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate (CID 155694982) is tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is Cc1cc(N)cc2c1N1CCN(C(=O)OC(C)(C)C)C[C@H]1CO2.
What is the InChIKey of tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is YEXBSBLQVWCVAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-7-12(18)8-14-15(11)20-6-5-19(9-13(20)10-22-14)16(21)23-17(2,3)4/h7-8,13H,5-6,9-10,18H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate?
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 155694982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).