(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid

C13H23NO4 — CID 18635477

IUPAC(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC(C(=O)OC(C)(C)C)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-9(12(17)18-13(2,3)4)14-8-6-7-10(14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyWNEUHSXCBJQSKO-AXDSSHIGSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds4

About (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 18635477) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID18635477
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC(C(=O)OC(C)(C)C)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-9(12(17)18-13(2,3)4)14-8-6-7-10(14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyWNEUHSXCBJQSKO-AXDSSHIGSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid (CID 18635477) is (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid is CCC(C(=O)OC(C)(C)C)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is WNEUHSXCBJQSKO-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-9(12(17)18-13(2,3)4)14-8-6-7-10(14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).