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

C25H43N3O7S — CID 139342682

IUPACtert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(CC(=O)N3CCC(OS(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C25H43N3O7S/c1-25(2,3)34-24(31)28-13-7-20(8-14-28)18-22(29)26-11-5-19(6-12-26)17-23(30)27-15-9-21(10-16-27)35-36(4,32)33/h19-21H,5-18H2,1-4H3
InChIKeyVMOXOTNCLDREQZ-UHFFFAOYSA-N
MW529.70 g/mol
LogP2.62
Rot. Bonds6

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

tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 139342682) has the molecular formula C25H43N3O7S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID139342682
Molecular FormulaC25H43N3O7S
Molecular Weight529.70 g/mol
Exact Mass529.28
IUPAC Nametert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(CC(=O)N3CCC(OS(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C25H43N3O7S/c1-25(2,3)34-24(31)28-13-7-20(8-14-28)18-22(29)26-11-5-19(6-12-26)17-23(30)27-15-9-21(10-16-27)35-36(4,32)33/h19-21H,5-18H2,1-4H3
InChIKeyVMOXOTNCLDREQZ-UHFFFAOYSA-N
XLogP2.62
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 139342682) is tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(CC(=O)N3CCC(OS(C)(=O)=O)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is VMOXOTNCLDREQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O7S/c1-25(2,3)34-24(31)28-13-7-20(8-14-28)18-22(29)26-11-5-19(6-12-26)17-23(30)27-15-9-21(10-16-27)35-36(4,32)33/h19-21H,5-18H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 529.70 g/mol, XLogP of 2.62, 6 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-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139342682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).