3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

C12H20F3NO4S — CID 83047506

IUPAC3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-4-11(10(17)18)6-7-16(9-11)21(19,20)8-3-5-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyDOHFWKKBOKBZGH-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.24
Rot. Bonds7

About 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 83047506) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID83047506
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-4-11(10(17)18)6-7-16(9-11)21(19,20)8-3-5-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyDOHFWKKBOKBZGH-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (CID 83047506) is 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DOHFWKKBOKBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-2-4-11(10(17)18)6-7-16(9-11)21(19,20)8-3-5-12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83047506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).