[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate

C14H21N3O4 — CID 96523805

IUPAC[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)c1nc(C)no1
InChIInChI=1S/C14H21N3O4/c1-4-6-12(18)17-8-5-7-11(17)14(19)20-9(2)13-15-10(3)16-21-13/h9,11H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyJUUJGDIDAJBLEU-GXSJLCMTSA-N
MW295.34 g/mol
LogP1.77
Rot. Bonds5

About [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate (PubChem CID 96523805) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate
PubChem CID96523805
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)c1nc(C)no1
InChIInChI=1S/C14H21N3O4/c1-4-6-12(18)17-8-5-7-11(17)14(19)20-9(2)13-15-10(3)16-21-13/h9,11H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyJUUJGDIDAJBLEU-GXSJLCMTSA-N
XLogP1.77
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate (CID 96523805) is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)c1nc(C)no1.
What is the InChIKey of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is JUUJGDIDAJBLEU-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-6-12(18)17-8-5-7-11(17)14(19)20-9(2)13-15-10(3)16-21-13/h9,11H,4-8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate?
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 96523805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).