(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid

C13H23NO4 — CID 162342608

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)13(10(15)16)7-6-8-14(13)11(17)18-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t13-/m0/s1
InChIKeyTUMBAXMKWXLSFG-ZDUSSCGKSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds2

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 162342608) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID162342608
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)13(10(15)16)7-6-8-14(13)11(17)18-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t13-/m0/s1
InChIKeyTUMBAXMKWXLSFG-ZDUSSCGKSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-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 (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid (CID 162342608) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is TUMBAXMKWXLSFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)13(10(15)16)7-6-8-14(13)11(17)18-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162342608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).