1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine

C14H21NO3S — CID 71975862

IUPAC1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
SMILESCS(=O)(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C14H21NO3S/c1-19(16,17)15-10-9-14(12-15)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyIKPXFSOGGOOYHW-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.67
Rot. Bonds6

About 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine

1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine (PubChem CID 71975862) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
PubChem CID71975862
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
SMILESCS(=O)(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C14H21NO3S/c1-19(16,17)15-10-9-14(12-15)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyIKPXFSOGGOOYHW-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The IUPAC name of 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine (CID 71975862) is 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine.
What is the SMILES notation for 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The canonical SMILES for 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine is CS(=O)(=O)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The InChIKey is IKPXFSOGGOOYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-19(16,17)15-10-9-14(12-15)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine has a molecular weight of 283.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(3-phenylpropoxy)pyrrolidine is sourced from PubChem (CID 71975862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).