methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate

C9H16N2O2S — CID 131018943

IUPACmethyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate
SMILESCOC(=O)[C@H]1CN2CCSC[C@@H]2CN1
InChIInChI=1S/C9H16N2O2S/c1-13-9(12)8-5-11-2-3-14-6-7(11)4-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyKKIHLUSAADWDBX-JGVFFNPUSA-N
MW216.31 g/mol
LogP-0.45
Rot. Bonds1

About methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate

methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate (PubChem CID 131018943) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate
PubChem CID131018943
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Namemethyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate
SMILESCOC(=O)[C@H]1CN2CCSC[C@@H]2CN1
InChIInChI=1S/C9H16N2O2S/c1-13-9(12)8-5-11-2-3-14-6-7(11)4-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyKKIHLUSAADWDBX-JGVFFNPUSA-N
XLogP-0.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate with MolForge

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Related Compounds

methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
CID 10583633
(7S)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine
CID 82411749
[(7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazin-7-yl]methanol
CID 130921167
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
CID 12858816
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate
CID 99737820
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S,5S)-5-methylpiperazine-2-carboxylate
CID 124669231
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559

Frequently Asked Questions

What is the IUPAC name of methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate?
The IUPAC name of methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate (CID 131018943) is methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate.
What is the SMILES notation for methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate?
The canonical SMILES for methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate is COC(=O)[C@H]1CN2CCSC[C@@H]2CN1.
What is the InChIKey of methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate?
The InChIKey is KKIHLUSAADWDBX-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-13-9(12)8-5-11-2-3-14-6-7(11)4-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate?
methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate has a molecular weight of 216.31 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazine-7-carboxylate is sourced from PubChem (CID 131018943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).