2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C11H21NO5S — CID 91012187

IUPAC2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-5-8(6-12(9)10(13)14)7-17-18(4,15)16/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyLNZPYLMWGLJZER-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.38
Rot. Bonds3

About 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 91012187) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID91012187
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-5-8(6-12(9)10(13)14)7-17-18(4,15)16/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyLNZPYLMWGLJZER-UHFFFAOYSA-N
XLogP1.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 91012187) is 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1CC(COS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is LNZPYLMWGLJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)9-5-8(6-12(9)10(13)14)7-17-18(4,15)16/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91012187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).