tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C12H23NO5S — CID 118404564

IUPACtert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC1CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO5S/c1-9-6-10(8-17-19(5,15)16)13(7-9)11(14)18-12(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyPXXXCSJTALPHIO-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 118404564) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID118404564
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Nametert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC1CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO5S/c1-9-6-10(8-17-19(5,15)16)13(7-9)11(14)18-12(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyPXXXCSJTALPHIO-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)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 (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
CID 122683371
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 118404564) is tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC1CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PXXXCSJTALPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9-6-10(8-17-19(5,15)16)13(7-9)11(14)18-12(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118404564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).