1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H11F3N2O3S — CID 63710331

IUPAC1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#CCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)9(8(17)18)1-3-15(6-9)7(16)5-19-4-2-14/h1,3-6H2,(H,17,18)
InChIKeyGCMNYMFYKUJWAB-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.11
Rot. Bonds4

About 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710331) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710331
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#CCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)9(8(17)18)1-3-15(6-9)7(16)5-19-4-2-14/h1,3-6H2,(H,17,18)
InChIKeyGCMNYMFYKUJWAB-UHFFFAOYSA-N
XLogP1.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710331) is 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#CCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GCMNYMFYKUJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c11-10(12,13)9(8(17)18)1-3-15(6-9)7(16)5-19-4-2-14/h1,3-6H2,(H,17,18).
What are the key properties of 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).