1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine

C16H24ClNO3S — CID 175502192

IUPAC1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
SMILESCC1(C)CC(COc2ccc(S(C)(=O)=O)cc2)CN1CCCl
InChIInChI=1S/C16H24ClNO3S/c1-16(2)10-13(11-18(16)9-8-17)12-21-14-4-6-15(7-5-14)22(3,19)20/h4-7,13H,8-12H2,1-3H3
InChIKeyVUOMOMDAHYCNQM-UHFFFAOYSA-N
MW345.89 g/mol
LogP2.81
Rot. Bonds6

About 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine

1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine (PubChem CID 175502192) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
PubChem CID175502192
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
SMILESCC1(C)CC(COc2ccc(S(C)(=O)=O)cc2)CN1CCCl
InChIInChI=1S/C16H24ClNO3S/c1-16(2)10-13(11-18(16)9-8-17)12-21-14-4-6-15(7-5-14)22(3,19)20/h4-7,13H,8-12H2,1-3H3
InChIKeyVUOMOMDAHYCNQM-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The IUPAC name of 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine (CID 175502192) is 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The canonical SMILES for 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine is CC1(C)CC(COc2ccc(S(C)(=O)=O)cc2)CN1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The InChIKey is VUOMOMDAHYCNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-16(2)10-13(11-18(16)9-8-17)12-21-14-4-6-15(7-5-14)22(3,19)20/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine has a molecular weight of 345.89 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 175502192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).