2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H19F3N2O3S — CID 106431614

IUPAC2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O3S/c1-2-4-11(9(18)19)5-3-7-17(11)10(20)16-6-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyAXCYKWSFIJYVKG-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.67
Rot. Bonds6

About 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 106431614) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID106431614
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O3S/c1-2-4-11(9(18)19)5-3-7-17(11)10(20)16-6-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyAXCYKWSFIJYVKG-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 106431614) is 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AXCYKWSFIJYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-2-4-11(9(18)19)5-3-7-17(11)10(20)16-6-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106431614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).