tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C23H35NO5S — CID 21069222

IUPACtert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C23H35NO5S/c1-22(2,3)29-21(25)23(13-17-28-18-14-23)30(26,27)24-15-11-20(12-16-24)10-9-19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3
InChIKeyZBLSZQFALKKKDB-UHFFFAOYSA-N
MW437.60 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069222) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069222
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C23H35NO5S/c1-22(2,3)29-21(25)23(13-17-28-18-14-23)30(26,27)24-15-11-20(12-16-24)10-9-19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3
InChIKeyZBLSZQFALKKKDB-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069222) is tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is ZBLSZQFALKKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-22(2,3)29-21(25)23(13-17-28-18-14-23)30(26,27)24-15-11-20(12-16-24)10-9-19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 437.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).