1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

C12H19F3N2O2S — CID 131910000

IUPAC1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCSC(F)(F)F)CC1=O
InChIInChI=1S/C12H19F3N2O2S/c1-11(2,3)17-7-8(6-9(17)18)10(19)16-4-5-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyWOCAJIKSZSASRI-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.00
Rot. Bonds4

About 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 131910000) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID131910000
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCSC(F)(F)F)CC1=O
InChIInChI=1S/C12H19F3N2O2S/c1-11(2,3)17-7-8(6-9(17)18)10(19)16-4-5-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyWOCAJIKSZSASRI-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (CID 131910000) is 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)NCCSC(F)(F)F)CC1=O.
What is the InChIKey of 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is WOCAJIKSZSASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-11(2,3)17-7-8(6-9(17)18)10(19)16-4-5-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 131910000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).