bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate

C21H32N2O7S2 — CID 163386140

IUPACbis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
SMILESO=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16/h15-18H,1-14H2
InChIKeyRMPDXWCKOYLAJL-UHFFFAOYSA-N
MW488.63 g/mol
LogP2.63
Rot. Bonds6

About bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate

bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate (PubChem CID 163386140) has the molecular formula C21H32N2O7S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate.

Molecular Properties

Compound Namebis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
PubChem CID163386140
Molecular FormulaC21H32N2O7S2
Molecular Weight488.63 g/mol
Exact Mass488.17
IUPAC Namebis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
SMILESO=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16/h15-18H,1-14H2
InChIKeyRMPDXWCKOYLAJL-UHFFFAOYSA-N
XLogP2.63
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
CID 163386138
cyclopropylmethylsulfinyl(piperidin-1-yl)methanone
CID 163386132
[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate
CID 163386181
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
CID 174890341
ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
CID 176706720
dicyclononyl carbonate
CID 139618210
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
(cyclopropylmethylamino) piperidine-1-carboxylate
CID 142606376
4-carbonochloridoyloxypiperidine-1-carboxylic acid
CID 146453029
4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid
CID 174211543
[1-(2-acetamidoethyl)piperidin-4-yl] acetate
CID 58811218

Frequently Asked Questions

What is the IUPAC name of bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The IUPAC name of bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate (CID 163386140) is bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate.
What is the SMILES notation for bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The canonical SMILES for bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate is O=C(OC1CCN(C(=O)S(=O)CC2CC2)CC1)OC1CCN(C(=O)S(=O)CC2CC2)CC1.
What is the InChIKey of bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
The InChIKey is RMPDXWCKOYLAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S2/c24-19(31(27)13-15-1-2-15)22-9-5-17(6-10-22)29-21(26)30-18-7-11-23(12-8-18)20(25)32(28)14-16-3-4-16/h15-18H,1-14H2.
What are the key properties of bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate?
bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate has a molecular weight of 488.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate is sourced from PubChem (CID 163386140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).