1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid

C9H15F2NO4S — CID 63149328

IUPAC1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-3-9(7(13)14)4-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyBWIFIUDDHOVIDJ-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.12
Rot. Bonds5

About 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid

1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63149328) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63149328
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-3-9(7(13)14)4-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyBWIFIUDDHOVIDJ-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 171633672
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
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
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
3-Propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149678
1-(Difluoromethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708541
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63149328) is 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is BWIFIUDDHOVIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-2-3-9(7(13)14)4-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).