tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate

C13H23F3N2O2S — CID 106427113

IUPACtert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCSC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-12(2,3)20-11(19)18-7-4-5-10(18)9-17-6-8-21-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyYPNHJIDWFRBEBV-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106427113) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID106427113
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCSC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-12(2,3)20-11(19)18-7-4-5-10(18)9-17-6-8-21-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyYPNHJIDWFRBEBV-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate (CID 106427113) is tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCSC(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YPNHJIDWFRBEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-12(2,3)20-11(19)18-7-4-5-10(18)9-17-6-8-21-13(14,15)16/h10,17H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106427113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).