tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide

C15H31IN2O5S — CID 143966433

IUPACtert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide
SMILESCC.CC(C)(C)OC(=O)N1CC(O)CC1COSI.CNC(C)=O
InChIInChI=1S/C10H18INO4S.C3H7NO.C2H6/c1-10(2,3)16-9(14)12-5-8(13)4-7(12)6-15-17-11;1-3(5)4-2;1-2/h7-8,13H,4-6H2,1-3H3;1-2H3,(H,4,5);1-2H3
InChIKeyMQJCYLLFENXDKM-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide

tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide (PubChem CID 143966433) has the molecular formula C15H31IN2O5S and a molecular weight of 478.39 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide
PubChem CID143966433
Molecular FormulaC15H31IN2O5S
Molecular Weight478.39 g/mol
Exact Mass478.10
IUPAC Nametert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide
SMILESCC.CC(C)(C)OC(=O)N1CC(O)CC1COSI.CNC(C)=O
InChIInChI=1S/C10H18INO4S.C3H7NO.C2H6/c1-10(2,3)16-9(14)12-5-8(13)4-7(12)6-15-17-11;1-3(5)4-2;1-2/h7-8,13H,4-6H2,1-3H3;1-2H3,(H,4,5);1-2H3
InChIKeyMQJCYLLFENXDKM-UHFFFAOYSA-N
XLogP3.15
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide 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 (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide?
The IUPAC name of tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide (CID 143966433) is tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide.
What is the SMILES notation for tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide?
The canonical SMILES for tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide is CC.CC(C)(C)OC(=O)N1CC(O)CC1COSI.CNC(C)=O.
What is the InChIKey of tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide?
The InChIKey is MQJCYLLFENXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO4S.C3H7NO.C2H6/c1-10(2,3)16-9(14)12-5-8(13)4-7(12)6-15-17-11;1-3(5)4-2;1-2/h7-8,13H,4-6H2,1-3H3;1-2H3,(H,4,5);1-2H3.
What are the key properties of tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide?
tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide has a molecular weight of 478.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide is sourced from PubChem (CID 143966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).