3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine

C9H19NO3S — CID 162475479

IUPAC3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine
SMILESCOC1(C(C)C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-8(2)9(13-3)5-6-10(7-9)14(4,11)12/h8H,5-7H2,1-4H3
InChIKeyDUWMZOIGEKKFPK-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.69
Rot. Bonds3

About 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine

3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine (PubChem CID 162475479) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine
PubChem CID162475479
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine
SMILESCOC1(C(C)C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-8(2)9(13-3)5-6-10(7-9)14(4,11)12/h8H,5-7H2,1-4H3
InChIKeyDUWMZOIGEKKFPK-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine (CID 162475479) is 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine is COC1(C(C)C)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine?
The InChIKey is DUWMZOIGEKKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(2)9(13-3)5-6-10(7-9)14(4,11)12/h8H,5-7H2,1-4H3.
What are the key properties of 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine?
3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine has a molecular weight of 221.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methylsulfonyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 162475479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).