methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate

C19H26BrNO6S — CID 18673720

IUPACmethyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO6S/c1-14-13-15(3-4-16(14)20)18(23)5-9-21(10-6-18)28(24,25)19(17(22)26-2)7-11-27-12-8-19/h3-4,13,23H,5-12H2,1-2H3
InChIKeyQJSQZYSIISGBSV-UHFFFAOYSA-N
MW476.39 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 18673720) has the molecular formula C19H26BrNO6S and a molecular weight of 476.39 g/mol. Its IUPAC name is methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID18673720
Molecular FormulaC19H26BrNO6S
Molecular Weight476.39 g/mol
Exact Mass475.07
IUPAC Namemethyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO6S/c1-14-13-15(3-4-16(14)20)18(23)5-9-21(10-6-18)28(24,25)19(17(22)26-2)7-11-27-12-8-19/h3-4,13,23H,5-12H2,1-2H3
InChIKeyQJSQZYSIISGBSV-UHFFFAOYSA-N
XLogP2.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate with MolForge

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 9825630
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723197
Methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
CID 18723291
Methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723308
1-[4-[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557389
1-[4-[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557390
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate
CID 23557409
[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
CID 57022543
4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methyloxane-4-carboxylic acid
CID 69947746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate (CID 18673720) is methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is QJSQZYSIISGBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO6S/c1-14-13-15(3-4-16(14)20)18(23)5-9-21(10-6-18)28(24,25)19(17(22)26-2)7-11-27-12-8-19/h3-4,13,23H,5-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 476.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 18673720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).