2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

C12H21F3N2OS — CID 60604956

IUPAC2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)SCC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2OS/c1-11(2,3)19-7-10(18)16-9-4-5-17(6-9)8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyPUOHCQMVRUHKPQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.27
Rot. Bonds4

About 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 60604956) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
PubChem CID60604956
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)SCC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2OS/c1-11(2,3)19-7-10(18)16-9-4-5-17(6-9)8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyPUOHCQMVRUHKPQ-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 60604956) is 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is CC(C)(C)SCC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is PUOHCQMVRUHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-11(2,3)19-7-10(18)16-9-4-5-17(6-9)8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,18).
What are the key properties of 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 298.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 60604956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).