[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate

C21H33NO6S2 — CID 155206012

IUPAC[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(SS)C(=O)OCOC(=O)C1CCC(CN2C(=O)CC(C(C)(C)C)C2=O)CC1
InChIInChI=1S/C21H33NO6S2/c1-20(2,3)15-10-16(23)22(17(15)24)11-13-6-8-14(9-7-13)18(25)27-12-28-19(26)21(4,5)30-29/h13-15,29H,6-12H2,1-5H3
InChIKeyRLTBDZPESPUGJV-UHFFFAOYSA-N
MW459.63 g/mol
LogP3.61
Rot. Bonds7

About [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate

[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 155206012) has the molecular formula C21H33NO6S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID155206012
Molecular FormulaC21H33NO6S2
Molecular Weight459.63 g/mol
Exact Mass459.17
IUPAC Name[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(SS)C(=O)OCOC(=O)C1CCC(CN2C(=O)CC(C(C)(C)C)C2=O)CC1
InChIInChI=1S/C21H33NO6S2/c1-20(2,3)15-10-16(23)22(17(15)24)11-13-6-8-14(9-7-13)18(25)27-12-28-19(26)21(4,5)30-29/h13-15,29H,6-12H2,1-5H3
InChIKeyRLTBDZPESPUGJV-UHFFFAOYSA-N
XLogP3.61
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 170672640
3-tert-butyl-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]pyrrolidine-2,5-dione
CID 147841672
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
3-tert-butyl-1-(2-ethoxyethyl)pyrrolidine-2,5-dione
CID 177273757
3-tert-butyl-1-[[(2,4,4-trimethyl-3-oxopentan-2-yl)amino]methyl]pyrrolidine-2,5-dione
CID 139516155
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
(2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 156842108
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 167379837
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-(2-methyl-3-oxobutan-2-yl)oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134600083
CID 174135070
CID 174135070
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687

Frequently Asked Questions

What is the IUPAC name of [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate (CID 155206012) is [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate is CC(C)(SS)C(=O)OCOC(=O)C1CCC(CN2C(=O)CC(C(C)(C)C)C2=O)CC1.
What is the InChIKey of [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is RLTBDZPESPUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S2/c1-20(2,3)15-10-16(23)22(17(15)24)11-13-6-8-14(9-7-13)18(25)27-12-28-19(26)21(4,5)30-29/h13-15,29H,6-12H2,1-5H3.
What are the key properties of [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate?
[2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(disulfanyl)-2-methylpropanoyl]oxymethyl 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155206012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).