tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate

C22H34N2O3S — CID 22717788

IUPACtert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate
SMILESCCSC(CC(=O)NCCc1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O3S/c1-5-28-19(16-20(25)23-14-13-17-10-7-6-8-11-17)18-12-9-15-24(18)21(26)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,23,25)
InChIKeyGVSTVCOXDQLIIC-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 22717788) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID22717788
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nametert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate
SMILESCCSC(CC(=O)NCCc1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O3S/c1-5-28-19(16-20(25)23-14-13-17-10-7-6-8-11-17)18-12-9-15-24(18)21(26)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,23,25)
InChIKeyGVSTVCOXDQLIIC-UHFFFAOYSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]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

3-ethylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylpropanamide
CID 22717775
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 71171328
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl (2S)-2-[2-(tert-butylamino)-2-oxo-1-(2-phenylacetyl)oxyethyl]pyrrolidine-1-carboxylate
CID 101052191
tert-butyl 2-[2-(tert-butylamino)-2-oxo-1-(2-phenylacetyl)oxyethyl]pyrrolidine-1-carboxylate
CID 135003742
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate (CID 22717788) is tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate is CCSC(CC(=O)NCCc1ccccc1)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is GVSTVCOXDQLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-5-28-19(16-20(25)23-14-13-17-10-7-6-8-11-17)18-12-9-15-24(18)21(26)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22717788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).