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

C19H23F2N3O3 — CID 123385846

IUPACtert-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
SMILES[C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1F
InChIInChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(25)24-6-5-23-10-16(26-11-13(23)9-24)12-7-14(20)17(22-4)15(21)8-12/h7-8,13,16H,5-6,9-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyCOSKXZHWULZNLA-XJKSGUPXSA-N
MW379.41 g/mol
LogP3.51
Rot. Bonds1

About 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

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 (PubChem CID 123385846) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123385846
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nametert-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
SMILES[C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1F
InChIInChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(25)24-6-5-23-10-16(26-11-13(23)9-24)12-7-14(20)17(22-4)15(21)8-12/h7-8,13,16H,5-6,9-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyCOSKXZHWULZNLA-XJKSGUPXSA-N
XLogP3.51
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.51
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-(3,5-difluoro-4-isocyanophenyl)-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 (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 (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-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 159432878
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
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 (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 (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 (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 (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)cc1F.
What is the InChIKey of 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?
The InChIKey is COSKXZHWULZNLA-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(25)24-6-5-23-10-16(26-11-13(23)9-24)12-7-14(20)17(22-4)15(21)8-12/h7-8,13,16H,5-6,9-11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 379.41 g/mol, XLogP of 3.51, 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-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 123385846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).