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

C17H21FN4O4S — CID 23645705

IUPAC(2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H21FN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1
InChIKeyUMQCAQFICFMPFV-HZMBPMFUSA-N
MW396.44 g/mol
LogP1.33
Rot. Bonds5

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

(2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23645705) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23645705
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name(2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H21FN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1
InChIKeyUMQCAQFICFMPFV-HZMBPMFUSA-N
XLogP1.33
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 23645705) is (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-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-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2F)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is UMQCAQFICFMPFV-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 396.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23645705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).