methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate

C18H23BrFNO5S — CID 18723307

IUPACmethyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H23BrFNO5S/c1-25-16(22)18(8-12-26-13-9-18)27(23,24)21-10-6-17(20,7-11-21)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3
InChIKeyMRMJOLWWFMODQN-UHFFFAOYSA-N
MW464.35 g/mol
LogP2.76
Rot. Bonds4

About methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 18723307) has the molecular formula C18H23BrFNO5S and a molecular weight of 464.35 g/mol. Its IUPAC name is methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID18723307
Molecular FormulaC18H23BrFNO5S
Molecular Weight464.35 g/mol
Exact Mass463.05
IUPAC Namemethyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C18H23BrFNO5S/c1-25-16(22)18(8-12-26-13-9-18)27(23,24)21-10-6-17(20,7-11-21)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3
InChIKeyMRMJOLWWFMODQN-UHFFFAOYSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 22052596
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
CID 90869930
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
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
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
4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723197
Methyl 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723308
Tert-butyl 4-[4-(2-phenylethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate (CID 18723307) is methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is MRMJOLWWFMODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO5S/c1-25-16(22)18(8-12-26-13-9-18)27(23,24)21-10-6-17(20,7-11-21)14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3.
What are the key properties of methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 464.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 18723307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).