3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid

C9H14F3NO4S — CID 63149678

IUPAC3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-3-8(7(14)15)4-5-13(6-8)18(16,17)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyVUYHZANLCDZYJT-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.41
Rot. Bonds4

About 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid

3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63149678) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63149678
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-3-8(7(14)15)4-5-13(6-8)18(16,17)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyVUYHZANLCDZYJT-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-(Difluoromethylsulfonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125514
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-(Difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149328
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
3-Propyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 63152051
1-(2,2-Difluoroethyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152514
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-Methylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63711056
3-Propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566737

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63149678) is 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VUYHZANLCDZYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-2-3-8(7(14)15)4-5-13(6-8)18(16,17)9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).