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

C21H28FN3O3 — CID 123560822

IUPACtert-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
SMILES[C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO2)cc(C)c1F
InChIInChI=1S/C21H28FN3O3/c1-13-9-16(14(2)19(23-6)18(13)22)17-11-24-7-8-25(10-15(24)12-27-17)20(26)28-21(3,4)5/h9,15,17H,7-8,10-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyKMAQDTBENFIGHF-NVXWUHKLSA-N
MW389.47 g/mol
LogP3.99
Rot. Bonds1

About 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

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 (PubChem CID 123560822) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123560822
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-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
SMILES[C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO2)cc(C)c1F
InChIInChI=1S/C21H28FN3O3/c1-13-9-16(14(2)19(23-6)18(13)22)17-11-24-7-8-25(10-15(24)12-27-17)20(26)28-21(3,4)5/h9,15,17H,7-8,10-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyKMAQDTBENFIGHF-NVXWUHKLSA-N
XLogP3.99
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.99
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,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 with MolForge

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Related Compounds

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 (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 (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,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-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 (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 (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 (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 (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
tert-butyl (3S,9aR)-3-[(3S)-5-fluoro-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 71273522
tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-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 71273575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO2)cc(C)c1F.
What is the InChIKey of 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?
The InChIKey is KMAQDTBENFIGHF-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-13-9-16(14(2)19(23-6)18(13)22)17-11-24-7-8-25(10-15(24)12-27-17)20(26)28-21(3,4)5/h9,15,17H,7-8,10-12H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.47 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123560822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).