methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate

C17H25NO4S — CID 166614035

IUPACmethyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
SMILESCCCCS(=O)(=O)N1CCC(Cc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO4S/c1-3-4-11-23(20,21)18-10-9-14(13-18)12-15-7-5-6-8-16(15)17(19)22-2/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyPEXIBLBCXYKBPI-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate

methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate (PubChem CID 166614035) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
PubChem CID166614035
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
SMILESCCCCS(=O)(=O)N1CCC(Cc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO4S/c1-3-4-11-23(20,21)18-10-9-14(13-18)12-15-7-5-6-8-16(15)17(19)22-2/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyPEXIBLBCXYKBPI-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
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methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
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1-(1-butylsulfonylpyrrolidin-3-yl)-N-methylmethanamine
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methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate
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N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
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2-N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]quinazoline-2,4-diamine
CID 126798090
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate (CID 166614035) is methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate is CCCCS(=O)(=O)N1CCC(Cc2ccccc2C(=O)OC)C1.
What is the InChIKey of methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate?
The InChIKey is PEXIBLBCXYKBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-4-11-23(20,21)18-10-9-14(13-18)12-15-7-5-6-8-16(15)17(19)22-2/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate?
methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate has a molecular weight of 339.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 166614035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).