tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate

C18H32N2O6S — CID 141247542

IUPACtert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CN2CCC(OS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-11-5-14(6-12-20)16(21)13-19-9-7-15(8-10-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3
InChIKeyDHVUDWVUOPBMCP-UHFFFAOYSA-N
MW404.53 g/mol
LogP1.64
Rot. Bonds5

About tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate (PubChem CID 141247542) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate
PubChem CID141247542
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CN2CCC(OS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-11-5-14(6-12-20)16(21)13-19-9-7-15(8-10-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3
InChIKeyDHVUDWVUOPBMCP-UHFFFAOYSA-N
XLogP1.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-{2-[4-(mesyloxy)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxylate
CID 11682864
Tert-butyl 4-(4-methylsulfonyloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 89006269
Tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 139342682
Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 161341480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate (CID 141247542) is tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CN2CCC(OS(C)(=O)=O)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate?
The InChIKey is DHVUDWVUOPBMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-11-5-14(6-12-20)16(21)13-19-9-7-15(8-10-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-methylsulfonyloxypiperidin-1-yl)acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 141247542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).