tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

C20H27N3O3 — CID 159432878

IUPACtert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILES[C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1C
InChIInChI=1S/C20H27N3O3/c1-14-10-15(6-7-17(14)21-5)18-12-22-8-9-23(11-16(22)13-25-18)19(24)26-20(2,3)4/h6-7,10,16,18H,8-9,11-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyWZMBWVCBUIVHBS-FUHWJXTLSA-N
MW357.45 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 159432878) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID159432878
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILES[C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1C
InChIInChI=1S/C20H27N3O3/c1-14-10-15(6-7-17(14)21-5)18-12-22-8-9-23(11-16(22)13-25-18)19(24)26-20(2,3)4/h6-7,10,16,18H,8-9,11-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyWZMBWVCBUIVHBS-FUHWJXTLSA-N
XLogP3.54
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,9aS)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123385846
tert-butyl (3S,9aR)-3-(4-fluoro-3-isocyano-2,5-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123560822
tert-butyl (3S,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273615
tert-butyl (3S,9aS)-3-(4-chloro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639458
tert-butyl (3R,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273614
tert-butyl (3R,9aS)-3-(4-cyano-3-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273535
tert-butyl (3S,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123392207
tert-butyl (9aR)-3-[(3R)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273518
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl (3R,9aR)-3-(2-chloro-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123865013
tert-butyl (3R,9aS)-3-(2-fluoro-3-isocyano-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123888889
tert-butyl (3R,9aS)-3-(2-cyclopropyl-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639317

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 159432878) is tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1C.
What is the InChIKey of tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is WZMBWVCBUIVHBS-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-10-15(6-7-17(14)21-5)18-12-22-8-9-23(11-16(22)13-25-18)19(24)26-20(2,3)4/h6-7,10,16,18H,8-9,11-13H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 159432878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).