tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol

C17H25N3O3S — CID 145330781

IUPACtert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol
SMILESCC(C)(C)OC(=O)N1C=C2COc3cc(N)ccc3N2CC1.CS
InChIInChI=1S/C16H21N3O3.CH4S/c1-16(2,3)22-15(20)18-6-7-19-12(9-18)10-21-14-8-11(17)4-5-13(14)19;1-2/h4-5,8-9H,6-7,10,17H2,1-3H3;2H,1H3
InChIKeyAVTOCJXDUGHTCG-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.11
Rot. Bonds

About tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol

tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol (PubChem CID 145330781) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol.

Molecular Properties

Compound Nametert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol
PubChem CID145330781
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol
SMILESCC(C)(C)OC(=O)N1C=C2COc3cc(N)ccc3N2CC1.CS
InChIInChI=1S/C16H21N3O3.CH4S/c1-16(2,3)22-15(20)18-6-7-19-12(9-18)10-21-14-8-11(17)4-5-13(14)19;1-2/h4-5,8-9H,6-7,10,17H2,1-3H3;2H,1H3
InChIKeyAVTOCJXDUGHTCG-UHFFFAOYSA-N
XLogP3.11
TPSA68.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 142373707
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CID 11402789
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 91825826
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol?
The IUPAC name of tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol (CID 145330781) is tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol.
What is the SMILES notation for tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol?
The canonical SMILES for tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol is CC(C)(C)OC(=O)N1C=C2COc3cc(N)ccc3N2CC1.CS.
What is the InChIKey of tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol?
The InChIKey is AVTOCJXDUGHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.CH4S/c1-16(2,3)22-15(20)18-6-7-19-12(9-18)10-21-14-8-11(17)4-5-13(14)19;1-2/h4-5,8-9H,6-7,10,17H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol?
tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol has a molecular weight of 351.47 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol is sourced from PubChem (CID 145330781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).