methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C18H17BrFNO5S — CID 90620480

IUPACmethyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO5S/c1-25-18(22)16-10-13(26-17-5-3-2-4-15(17)20)11-21(16)27(23,24)14-8-6-12(19)7-9-14/h2-9,13,16H,10-11H2,1H3
InChIKeyGLDILKIXBPIFMK-UHFFFAOYSA-N
MW458.31 g/mol
LogP2.97
Rot. Bonds5

About methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620480) has the molecular formula C18H17BrFNO5S and a molecular weight of 458.31 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620480
Molecular FormulaC18H17BrFNO5S
Molecular Weight458.31 g/mol
Exact Mass457.00
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO5S/c1-25-18(22)16-10-13(26-17-5-3-2-4-15(17)20)11-21(16)27(23,24)14-8-6-12(19)7-9-14/h2-9,13,16H,10-11H2,1H3
InChIKeyGLDILKIXBPIFMK-UHFFFAOYSA-N
XLogP2.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620480) is methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is GLDILKIXBPIFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO5S/c1-25-18(22)16-10-13(26-17-5-3-2-4-15(17)20)11-21(16)27(23,24)14-8-6-12(19)7-9-14/h2-9,13,16H,10-11H2,1H3.
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).