1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3S — CID 104908481

IUPAC1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-20-5-2-7(15)8(17)16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,2-6,15H2,1H3,(H,18,19)/t7-,10?/m1/s1
InChIKeyICFQNFSCHLSGAA-PVSHWOEXSA-N
MW314.33 g/mol
LogP0.93
Rot. Bonds5

About 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 104908481) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID104908481
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-20-5-2-7(15)8(17)16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,2-6,15H2,1H3,(H,18,19)/t7-,10?/m1/s1
InChIKeyICFQNFSCHLSGAA-PVSHWOEXSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 104908481) is 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCC[C@@H](N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ICFQNFSCHLSGAA-PVSHWOEXSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-20-5-2-7(15)8(17)16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,2-6,15H2,1H3,(H,18,19)/t7-,10?/m1/s1.
What are the key properties of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104908481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).