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

C19H23ClFN3O3 — CID 71273621

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3Cl)OC[C@H]2C1
InChIInChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-7-6-23-10-16(26-11-12(23)9-24)13-4-5-15(21)14(8-22)17(13)20/h4-5,12,16H,6-7,9-11H2,1-3H3/t12-,16?/m1/s1
InChIKeyZUWVOYWOLAJIPK-ZGTOLYCTSA-N
MW395.86 g/mol
LogP3.34
Rot. Bonds1

About 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

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 (PubChem CID 71273621) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71273621
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3Cl)OC[C@H]2C1
InChIInChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-7-6-23-10-16(26-11-12(23)9-24)13-4-5-15(21)14(8-22)17(13)20/h4-5,12,16H,6-7,9-11H2,1-3H3/t12-,16?/m1/s1
InChIKeyZUWVOYWOLAJIPK-ZGTOLYCTSA-N
XLogP3.34
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
CID 144537886
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,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 (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-(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-(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-(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-(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-[(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
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,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-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123385846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3Cl)OC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZUWVOYWOLAJIPK-ZGTOLYCTSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-7-6-23-10-16(26-11-12(23)9-24)13-4-5-15(21)14(8-22)17(13)20/h4-5,12,16H,6-7,9-11H2,1-3H3/t12-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.86 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71273621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).