(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one

C16H20N4O2 — CID 23645686

IUPAC(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H20N4O2/c1-11(13(17)16(21)20-9-5-6-10-20)15-18-14(19-22-15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3/t11-,13-/m0/s1
InChIKeyPCDUMSZJKQYNPZ-AAEUAGOBSA-N
MW300.36 g/mol
LogP1.79
Rot. Bonds4

About (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one

(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23645686) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23645686
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H20N4O2/c1-11(13(17)16(21)20-9-5-6-10-20)15-18-14(19-22-15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3/t11-,13-/m0/s1
InChIKeyPCDUMSZJKQYNPZ-AAEUAGOBSA-N
XLogP1.79
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one (CID 23645686) is (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PCDUMSZJKQYNPZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(13(17)16(21)20-9-5-6-10-20)15-18-14(19-22-15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).