methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate

C12H14BrNO4S — CID 47305556

IUPACmethyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO4S/c1-18-12(15)9-5-6-14(8-9)19(16,17)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3
InChIKeyUMURRCWVEMTEBL-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.63
Rot. Bonds3

About methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47305556) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47305556
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Namemethyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO4S/c1-18-12(15)9-5-6-14(8-9)19(16,17)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3
InChIKeyUMURRCWVEMTEBL-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
CID 78927097
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 175666728
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 175666716
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate (CID 47305556) is methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is UMURRCWVEMTEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-18-12(15)9-5-6-14(8-9)19(16,17)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 348.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 47305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).