methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

C16H19NO4S2 — CID 163630364

IUPACmethyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1OC(=O)c1ccccc1)SCCCS2
InChIInChI=1S/C16H19NO4S2/c1-20-15(19)13-10-16(22-8-5-9-23-16)11-17(13)21-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyHVNRYGXJVUOSLR-ZDUSSCGKSA-N
MW353.47 g/mol
LogP2.57
Rot. Bonds3

About methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 163630364) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID163630364
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Namemethyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1OC(=O)c1ccccc1)SCCCS2
InChIInChI=1S/C16H19NO4S2/c1-20-15(19)13-10-16(22-8-5-9-23-16)11-17(13)21-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyHVNRYGXJVUOSLR-ZDUSSCGKSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
[2-[(8S)-8-methoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 14103105
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
methyl (2R,6R)-4-benzoyloxy-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 171625870
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide
CID 159824843
(4-carbamoyloxy-3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 139790013
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (CID 163630364) is methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CC2(CN1OC(=O)c1ccccc1)SCCCS2.
What is the InChIKey of methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is HVNRYGXJVUOSLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-20-15(19)13-10-16(22-8-5-9-23-16)11-17(13)21-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-benzoyloxy-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 163630364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).