1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO3S — CID 63709776

IUPAC1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3S/c1-2-3-6-20-7-9(17)16-5-4-11(8-16,10(18)19)12(13,14)15/h2-8H2,1H3,(H,18,19)
InChIKeyQRPBDCQEHNSQRN-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709776) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709776
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3S/c1-2-3-6-20-7-9(17)16-5-4-11(8-16,10(18)19)12(13,14)15/h2-8H2,1H3,(H,18,19)
InChIKeyQRPBDCQEHNSQRN-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709776) is 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QRPBDCQEHNSQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c1-2-3-6-20-7-9(17)16-5-4-11(8-16,10(18)19)12(13,14)15/h2-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).