sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate

C30H54N2O8S2 — CID 123754573

IUPACsulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)N(C(=O)OS)C(C)(C)C1.CCC(C)(C)C(=O)OC1CC(C)N(C(=O)OS)C(C)C1
InChIInChI=1S/C16H29NO4S.C14H25NO4S/c1-8-14(2,3)12(18)20-11-9-15(4,5)17(13(19)21-22)16(6,7)10-11;1-6-14(4,5)12(16)18-11-7-9(2)15(10(3)8-11)13(17)19-20/h11,22H,8-10H2,1-7H3;9-11,20H,6-8H2,1-5H3
InChIKeyIFYIBFKCIKJABU-UHFFFAOYSA-N
MW634.90 g/mol
LogP7.16
Rot. Bonds6

About sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate

sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate (PubChem CID 123754573) has the molecular formula C30H54N2O8S2 and a molecular weight of 634.90 g/mol. Its IUPAC name is sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namesulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate
PubChem CID123754573
Molecular FormulaC30H54N2O8S2
Molecular Weight634.90 g/mol
Exact Mass634.33
IUPAC Namesulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)N(C(=O)OS)C(C)(C)C1.CCC(C)(C)C(=O)OC1CC(C)N(C(=O)OS)C(C)C1
InChIInChI=1S/C16H29NO4S.C14H25NO4S/c1-8-14(2,3)12(18)20-11-9-15(4,5)17(13(19)21-22)16(6,7)10-11;1-6-14(4,5)12(16)18-11-7-9(2)15(10(3)8-11)13(17)19-20/h11,22H,8-10H2,1-7H3;9-11,20H,6-8H2,1-5H3
InChIKeyIFYIBFKCIKJABU-UHFFFAOYSA-N
XLogP7.16
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate with MolForge

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Related Compounds

(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160716119
1-O-methyl 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2,4,4-tetramethylpentanedioate
CID 154990497
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate
CID 89280164
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
bis(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2,2-diethylpropanedioate
CID 20512159
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58455658
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate?
The IUPAC name of sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate (CID 123754573) is sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate.
What is the SMILES notation for sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate?
The canonical SMILES for sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate is CCC(C)(C)C(=O)OC1CC(C)(C)N(C(=O)OS)C(C)(C)C1.CCC(C)(C)C(=O)OC1CC(C)N(C(=O)OS)C(C)C1.
What is the InChIKey of sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate?
The InChIKey is IFYIBFKCIKJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S.C14H25NO4S/c1-8-14(2,3)12(18)20-11-9-15(4,5)17(13(19)21-22)16(6,7)10-11;1-6-14(4,5)12(16)18-11-7-9(2)15(10(3)8-11)13(17)19-20/h11,22H,8-10H2,1-7H3;9-11,20H,6-8H2,1-5H3.
What are the key properties of sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate?
sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate has a molecular weight of 634.90 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate is sourced from PubChem (CID 123754573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).