2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine

C11H22ClNO2S — CID 102788511

IUPAC2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C11H22ClNO2S/c1-9(2)5-7-16(14,15)13-6-4-10(3)11(13)8-12/h9-11H,4-8H2,1-3H3
InChIKeyDNPPBKXMOWMSSL-UHFFFAOYSA-N
MW267.82 g/mol
LogP2.31
Rot. Bonds5

About 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine

2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine (PubChem CID 102788511) has the molecular formula C11H22ClNO2S and a molecular weight of 267.82 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
PubChem CID102788511
Molecular FormulaC11H22ClNO2S
Molecular Weight267.82 g/mol
Exact Mass267.11
IUPAC Name2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C11H22ClNO2S/c1-9(2)5-7-16(14,15)13-6-4-10(3)11(13)8-12/h9-11H,4-8H2,1-3H3
InChIKeyDNPPBKXMOWMSSL-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788521
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479
3-methyl-4-(3-methylbutylsulfonyl)piperazin-2-one
CID 63662895
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
1-(3-methylbutylsulfonyl)azepan-2-amine
CID 64560531
2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521871
[1-(3-aminopropylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102778572
[3-methyl-1-[2-(methylamino)ethylsulfonyl]pyrrolidin-2-yl]methanol
CID 102782218

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine (CID 102788511) is 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine is CC(C)CCS(=O)(=O)N1CCC(C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine?
The InChIKey is DNPPBKXMOWMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2S/c1-9(2)5-7-16(14,15)13-6-4-10(3)11(13)8-12/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine?
2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine has a molecular weight of 267.82 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine is sourced from PubChem (CID 102788511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).