methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate

C19H24BrNO6S — CID 23557409

IUPACmethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC(O)=C(O)C1
InChIInChI=1S/C19H24BrNO6S/c1-12-9-14(3-4-15(12)20)13-5-7-21(8-6-13)28(25,26)19(18(24)27-2)10-16(22)17(23)11-19/h3-4,9,13,22-23H,5-8,10-11H2,1-2H3
InChIKeyKPQYRIGTDOGHRJ-UHFFFAOYSA-N
MW474.37 g/mol
LogP3.30
Rot. Bonds4

About methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate

methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate (PubChem CID 23557409) has the molecular formula C19H24BrNO6S and a molecular weight of 474.37 g/mol. Its IUPAC name is methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate
PubChem CID23557409
Molecular FormulaC19H24BrNO6S
Molecular Weight474.37 g/mol
Exact Mass473.05
IUPAC Namemethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC(O)=C(O)C1
InChIInChI=1S/C19H24BrNO6S/c1-12-9-14(3-4-15(12)20)13-5-7-21(8-6-13)28(25,26)19(18(24)27-2)10-16(22)17(23)11-19/h3-4,9,13,22-23H,5-8,10-11H2,1-2H3
InChIKeyKPQYRIGTDOGHRJ-UHFFFAOYSA-N
XLogP3.30
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate with MolForge

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
Methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673720
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
1-[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid
CID 18673741
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
CID 18673779
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18673813
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
CID 18673832

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate (CID 23557409) is methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC(O)=C(O)C1.
What is the InChIKey of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate?
The InChIKey is KPQYRIGTDOGHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO6S/c1-12-9-14(3-4-15(12)20)13-5-7-21(8-6-13)28(25,26)19(18(24)27-2)10-16(22)17(23)11-19/h3-4,9,13,22-23H,5-8,10-11H2,1-2H3.
What are the key properties of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate?
methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate has a molecular weight of 474.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 23557409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).