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

C16H18Cl2N4O2 — CID 23644665

IUPAC(2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2cc(Cl)cc(Cl)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H18Cl2N4O2/c1-9(13(19)16(23)22-4-2-3-5-22)15-20-14(21-24-15)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5,19H2,1H3/t9-,13-/m0/s1
InChIKeyKELLMIHJOYOBIM-ZANVPECISA-N
MW369.25 g/mol
LogP3.10
Rot. Bonds4

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

(2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23644665) has the molecular formula C16H18Cl2N4O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23644665
Molecular FormulaC16H18Cl2N4O2
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Name(2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2cc(Cl)cc(Cl)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H18Cl2N4O2/c1-9(13(19)16(23)22-4-2-3-5-22)15-20-14(21-24-15)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5,19H2,1H3/t9-,13-/m0/s1
InChIKeyKELLMIHJOYOBIM-ZANVPECISA-N
XLogP3.10
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-3-{3-[2-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidin-1-yl)butan-1-one
CID 23645687
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645691
(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645701
(2S,3S)-2-amino-3-[3-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645702
(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645703
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylpropanamide
CID 1860472
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexylpropanamide
CID 1250477
(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)butan-1-one
CID 23645686
(2S,3S)-2-amino-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645689
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645690
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645692
(2S,3S)-2-amino-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645693

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 23644665) is (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2cc(Cl)cc(Cl)c2)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is KELLMIHJOYOBIM-ZANVPECISA-N. The full InChI is InChI=1S/C16H18Cl2N4O2/c1-9(13(19)16(23)22-4-2-3-5-22)15-20-14(21-24-15)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5,19H2,1H3/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 369.25 g/mol, XLogP of 3.10, 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-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23644665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).