1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H21N3O3 — CID 106984320

IUPAC1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1noc(CN2CCC(C(=O)O)(C(C)C)C2)n1
InChIInChI=1S/C13H21N3O3/c1-4-10-14-11(19-15-10)7-16-6-5-13(8-16,9(2)3)12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyYSTHJURWQXEEKQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.56
Rot. Bonds5

About 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984320) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984320
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1noc(CN2CCC(C(=O)O)(C(C)C)C2)n1
InChIInChI=1S/C13H21N3O3/c1-4-10-14-11(19-15-10)7-16-6-5-13(8-16,9(2)3)12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyYSTHJURWQXEEKQ-UHFFFAOYSA-N
XLogP1.56
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984320) is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCc1noc(CN2CCC(C(=O)O)(C(C)C)C2)n1.
What is the InChIKey of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YSTHJURWQXEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-10-14-11(19-15-10)7-16-6-5-13(8-16,9(2)3)12(17)18/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).