5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H20N2O4 — CID 107427491

IUPAC5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)C1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)8-4-5-15(7-8)11(16)10-6-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAEVZKNSFUXFJTJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.11
Rot. Bonds2

About 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427491) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427491
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)C1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)8-4-5-15(7-8)11(16)10-6-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAEVZKNSFUXFJTJ-UHFFFAOYSA-N
XLogP1.11
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-hydroxy-3-methylpiperidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427598
5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427494
5-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426689
5-(2-methylmorpholine-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426552
5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427251
5-[2-(hydroxymethyl)morpholine-4-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427386
5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427148
5-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427587
5-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427600
5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114083640
5-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426967
1-(3-tert-butylpyrrolidin-1-yl)-3-(1,3-thiazol-5-yl)propan-1-one
CID 146124213

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427491) is 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)(C)C1CCN(C(=O)C2CC(C(=O)O)=NO2)C1.
What is the InChIKey of 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is AEVZKNSFUXFJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)8-4-5-15(7-8)11(16)10-6-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).