3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine

C11H22ClNO2S — CID 114801945

IUPAC3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C11H22ClNO2S/c1-11(2,3)9-16(14,15)13-7-5-10(8-13)4-6-12/h10H,4-9H2,1-3H3
InChIKeyAIJQZQCFRXFEDM-UHFFFAOYSA-N
MW267.82 g/mol
LogP2.31
Rot. Bonds4

About 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine

3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine (PubChem CID 114801945) has the molecular formula C11H22ClNO2S and a molecular weight of 267.82 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
PubChem CID114801945
Molecular FormulaC11H22ClNO2S
Molecular Weight267.82 g/mol
Exact Mass267.11
IUPAC Name3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C11H22ClNO2S/c1-11(2,3)9-16(14,15)13-7-5-10(8-13)4-6-12/h10H,4-9H2,1-3H3
InChIKeyAIJQZQCFRXFEDM-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
CID 124735492
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
2-[1-(2-chloroethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 107652578
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
CID 79608808
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
3-(2,2-dimethylpropyl)-1-propylsulfonylpyrrolidine
CID 164775491
3-(2-chloroethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine
CID 63400764
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
CID 114801891

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine (CID 114801945) is 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine is CC(C)(C)CS(=O)(=O)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The InChIKey is AIJQZQCFRXFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2S/c1-11(2,3)9-16(14,15)13-7-5-10(8-13)4-6-12/h10H,4-9H2,1-3H3.
What are the key properties of 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine has a molecular weight of 267.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine is sourced from PubChem (CID 114801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).