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

C20H26FN3O3 — CID 71273580

IUPACtert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCc1c([C@@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C20H26FN3O3/c1-13-15(5-6-17(21)16(13)9-22)18-11-23-7-8-24(10-14(23)12-26-18)19(25)27-20(2,3)4/h5-6,14,18H,7-8,10-12H2,1-4H3/t14-,18-/m0/s1
InChIKeySOYFFVNQYXOALL-KSSFIOAISA-N
MW375.44 g/mol
LogP3.00
Rot. Bonds1

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

tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 71273580) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID71273580
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCc1c([C@@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C20H26FN3O3/c1-13-15(5-6-17(21)16(13)9-22)18-11-23-7-8-24(10-14(23)12-26-18)19(25)27-20(2,3)4/h5-6,14,18H,7-8,10-12H2,1-4H3/t14-,18-/m0/s1
InChIKeySOYFFVNQYXOALL-KSSFIOAISA-N
XLogP3.00
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 71273580) is tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-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 (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is Cc1c([C@@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@H]3CO2)ccc(F)c1C#N.
What is the InChIKey of tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is SOYFFVNQYXOALL-KSSFIOAISA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13-15(5-6-17(21)16(13)9-22)18-11-23-7-8-24(10-14(23)12-26-18)19(25)27-20(2,3)4/h5-6,14,18H,7-8,10-12H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 71273580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).