3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

C20H29NO6S — CID 90891337

IUPAC3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
SMILESCCC1(C(=O)OC(C)(C)C)CCN(C(=O)O)C1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C20H29NO6S/c1-6-20(17(22)27-19(3,4)5)12-13-21(18(23)24)16(20)14-10-8-9-11-15(14)28(25,26)7-2/h8-11,16H,6-7,12-13H2,1-5H3,(H,23,24)
InChIKeyZMVGQCWCQCACJS-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.64
Rot. Bonds5

About 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 90891337) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
PubChem CID90891337
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
SMILESCCC1(C(=O)OC(C)(C)C)CCN(C(=O)O)C1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C20H29NO6S/c1-6-20(17(22)27-19(3,4)5)12-13-21(18(23)24)16(20)14-10-8-9-11-15(14)28(25,26)7-2/h8-11,16H,6-7,12-13H2,1-5H3,(H,23,24)
InChIKeyZMVGQCWCQCACJS-UHFFFAOYSA-N
XLogP3.64
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (CID 90891337) is 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is CCC1(C(=O)OC(C)(C)C)CCN(C(=O)O)C1c1ccccc1S(=O)(=O)CC.
What is the InChIKey of 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZMVGQCWCQCACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-6-20(17(22)27-19(3,4)5)12-13-21(18(23)24)16(20)14-10-8-9-11-15(14)28(25,26)7-2/h8-11,16H,6-7,12-13H2,1-5H3,(H,23,24).
What are the key properties of 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-ethylsulfonylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90891337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).