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

C16H18ClFN4O2 — CID 23645703

IUPAC(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H18ClFN4O2/c1-9(13(19)16(23)22-6-2-3-7-22)15-20-14(21-24-15)11-5-4-10(18)8-12(11)17/h4-5,8-9,13H,2-3,6-7,19H2,1H3/t9-,13-/m0/s1
InChIKeyDQMBDCHZGNSUPU-ZANVPECISA-N
MW352.80 g/mol
LogP2.58
Rot. Bonds4

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

(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23645703) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23645703
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C16H18ClFN4O2/c1-9(13(19)16(23)22-6-2-3-7-22)15-20-14(21-24-15)11-5-4-10(18)8-12(11)17/h4-5,8-9,13H,2-3,6-7,19H2,1H3/t9-,13-/m0/s1
InChIKeyDQMBDCHZGNSUPU-ZANVPECISA-N
XLogP2.58
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.58
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-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 23645703) is (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is DQMBDCHZGNSUPU-ZANVPECISA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-9(13(19)16(23)22-6-2-3-7-22)15-20-14(21-24-15)11-5-4-10(18)8-12(11)17/h4-5,8-9,13H,2-3,6-7,19H2,1H3/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 352.80 g/mol, XLogP of 2.58, 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-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23645703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).