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

C16H19ClN4O2 — CID 23645691

IUPAC(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccccc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H19ClN4O2/c1-10(13(18)16(22)21-8-4-5-9-21)15-19-14(20-23-15)11-6-2-3-7-12(11)17/h2-3,6-7,10,13H,4-5,8-9,18H2,1H3/t10-,13-/m0/s1
InChIKeyPXIXEWODOYHUPT-GWCFXTLKSA-N
MW334.81 g/mol
LogP2.44
Rot. Bonds4

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

(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23645691) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23645691
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccccc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H19ClN4O2/c1-10(13(18)16(22)21-8-4-5-9-21)15-19-14(20-23-15)11-6-2-3-7-12(11)17/h2-3,6-7,10,13H,4-5,8-9,18H2,1H3/t10-,13-/m0/s1
InChIKeyPXIXEWODOYHUPT-GWCFXTLKSA-N
XLogP2.44
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.44
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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 23645691) is (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2ccccc2Cl)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PXIXEWODOYHUPT-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-10(13(18)16(22)21-8-4-5-9-21)15-19-14(20-23-15)11-6-2-3-7-12(11)17/h2-3,6-7,10,13H,4-5,8-9,18H2,1H3/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 334.81 g/mol, XLogP of 2.44, 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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23645691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).