tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide

C36H70N4O7S2 — CID 167641654

IUPACtert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.CC(C)(C)[S@@](N)=O
InChIInChI=1S/C18H34N2O3S.C14H25NO3.C4H11NOS/c1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-4(2,3)7(5)6/h11,14H,9-10,12-13H2,1-8H3;8,11H,6-7,9-10H2,1-5H3;5H2,1-3H3/t14-,24?;11-;7-/m000/s1
InChIKeyPFYSMBUYCILPJU-KJMBKVDRSA-N
MW735.11 g/mol
LogP7.74
Rot. Bonds7

About tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide

tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide (PubChem CID 167641654) has the molecular formula C36H70N4O7S2 and a molecular weight of 735.11 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
PubChem CID167641654
Molecular FormulaC36H70N4O7S2
Molecular Weight735.11 g/mol
Exact Mass734.47
IUPAC Nametert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.CC(C)(C)[S@@](N)=O
InChIInChI=1S/C18H34N2O3S.C14H25NO3.C4H11NOS/c1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-4(2,3)7(5)6/h11,14H,9-10,12-13H2,1-8H3;8,11H,6-7,9-10H2,1-5H3;5H2,1-3H3/t14-,24?;11-;7-/m000/s1
InChIKeyPFYSMBUYCILPJU-KJMBKVDRSA-N
XLogP7.74
TPSA148.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.11
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide 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 (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
CID 167646628
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
CID 167684511
(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide
CID 156639217
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167601094
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide
CID 167655460
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 177147919

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide (CID 167641654) is tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.CC(C)(C)[S@@](N)=O.
What is the InChIKey of tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The InChIKey is PFYSMBUYCILPJU-KJMBKVDRSA-N. The full InChI is InChI=1S/C18H34N2O3S.C14H25NO3.C4H11NOS/c1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-4(2,3)7(5)6/h11,14H,9-10,12-13H2,1-8H3;8,11H,6-7,9-10H2,1-5H3;5H2,1-3H3/t14-,24?;11-;7-/m000/s1.
What are the key properties of tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 735.11 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167641654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).