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

C11H22N2O4S — CID 175489037

IUPAC2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)NC1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C11H22N2O4S/c1-5-18(16,17)12-8-6-7-13(10(14)15)9(8)11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,14,15)
InChIKeyFHEJITSDGNVLOG-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.09
Rot. Bonds3

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

2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 175489037) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
PubChem CID175489037
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)NC1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C11H22N2O4S/c1-5-18(16,17)12-8-6-7-13(10(14)15)9(8)11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,14,15)
InChIKeyFHEJITSDGNVLOG-UHFFFAOYSA-N
XLogP1.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid (CID 175489037) is 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid is CCS(=O)(=O)NC1CCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is FHEJITSDGNVLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-5-18(16,17)12-8-6-7-13(10(14)15)9(8)11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175489037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).