2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate

C16H22BrNO5S — CID 55476646

IUPAC2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO5S/c1-2-12-24(20,21)18-9-3-4-15(18)16(19)23-11-10-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3
InChIKeyWRSCEPJMKYTUGP-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.58
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate

2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55476646) has the molecular formula C16H22BrNO5S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID55476646
Molecular FormulaC16H22BrNO5S
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO5S/c1-2-12-24(20,21)18-9-3-4-15(18)16(19)23-11-10-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3
InChIKeyWRSCEPJMKYTUGP-UHFFFAOYSA-N
XLogP2.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55568409
Methyl 4-(2-fluorophenoxy)-1-((2-methoxy-2-oxoethyl)sulfonyl)pyrrolidine-2-carboxylate
CID 76149073
Methyl 1-(ethylsulfonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620376
Methyl 4-(2-fluorophenoxy)-1-(isopropylsulfonyl)pyrrolidine-2-carboxylate
CID 90620378
Methyl 4-(2-fluorophenoxy)-1-(isobutylsulfonyl)pyrrolidine-2-carboxylate
CID 90620379
Methyl 1-(butylsulfonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620380
Methyl 1-(cyclohexylsulfonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620382
Methyl 1-((2-bromophenyl)sulfonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620445
Methyl 4-(2-fluorophenoxy)-1-(propylsulfonyl)pyrrolidine-2-carboxylate
CID 90620453
Methyl 1-((4-bromophenyl)sulfonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620480
methyl (2R,4R)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate
CID 99875235
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate
CID 99875236

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate (CID 55476646) is 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is WRSCEPJMKYTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5S/c1-2-12-24(20,21)18-9-3-4-15(18)16(19)23-11-10-22-14-7-5-13(17)6-8-14/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate?
2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55476646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).