2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

C12H23NO5S — CID 87094456

IUPAC2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(CCOS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,3)10-9(5-7-13(10)11(14)15)6-8-18-19(4,16)17/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyLHZGDDRXWKDDSN-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.77
Rot. Bonds4

About 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87094456) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87094456
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(CCOS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,3)10-9(5-7-13(10)11(14)15)6-8-18-19(4,16)17/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyLHZGDDRXWKDDSN-UHFFFAOYSA-N
XLogP1.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 90107357
2-Tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 22632557
2-Tert-butyl-3-(2-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 66660696
(2R)-2-tert-butyl-3-(2-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 66661135
(3S)-2-tert-butyl-3-(2-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 69765833
(2R)-2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094457
2-Tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094527
(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87158198
(2R)-2-tert-butyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87216520
(3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338986
3-(2-Methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
2-Methylsulfonyloxy-6-azaspiro[3.4]octane-6-carboxylic acid
CID 88546775

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87094456) is 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(CCOS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is LHZGDDRXWKDDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)10-9(5-7-13(10)11(14)15)6-8-18-19(4,16)17/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87094456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).