3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine

C9H18FNO3S — CID 155484875

IUPAC3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine
SMILESCC(C)OCC1(F)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H18FNO3S/c1-8(2)14-7-9(10)4-5-11(6-9)15(3,12)13/h8H,4-7H2,1-3H3
InChIKeyBRPFRJLYUOUYRU-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.79
Rot. Bonds4

About 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine

3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine (PubChem CID 155484875) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine.

Molecular Properties

Compound Name3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine
PubChem CID155484875
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine
SMILESCC(C)OCC1(F)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H18FNO3S/c1-8(2)14-7-9(10)4-5-11(6-9)15(3,12)13/h8H,4-7H2,1-3H3
InChIKeyBRPFRJLYUOUYRU-UHFFFAOYSA-N
XLogP0.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine?
The IUPAC name of 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine (CID 155484875) is 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine.
What is the SMILES notation for 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine?
The canonical SMILES for 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine is CC(C)OCC1(F)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine?
The InChIKey is BRPFRJLYUOUYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO3S/c1-8(2)14-7-9(10)4-5-11(6-9)15(3,12)13/h8H,4-7H2,1-3H3.
What are the key properties of 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine?
3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine has a molecular weight of 239.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methylsulfonyl-3-(propan-2-yloxymethyl)pyrrolidine is sourced from PubChem (CID 155484875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).