[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C13H14F2N4O3 — CID 110203230

IUPAC[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C13H14F2N4O3/c1-3-9-17-11(22-18-9)8-4-13(14,15)5-19(8)12(20)10-7(2)16-6-21-10/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyZHIRETBWMBCGQD-QMMMGPOBSA-N
MW312.28 g/mol
LogP2.15
Rot. Bonds3

About [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110203230) has the molecular formula C13H14F2N4O3 and a molecular weight of 312.28 g/mol. Its IUPAC name is [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110203230
Molecular FormulaC13H14F2N4O3
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C13H14F2N4O3/c1-3-9-17-11(22-18-9)8-4-13(14,15)5-19(8)12(20)10-7(2)16-6-21-10/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyZHIRETBWMBCGQD-QMMMGPOBSA-N
XLogP2.15
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110203230) is [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is CCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1.
What is the InChIKey of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is ZHIRETBWMBCGQD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F2N4O3/c1-3-9-17-11(22-18-9)8-4-13(14,15)5-19(8)12(20)10-7(2)16-6-21-10/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 312.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110203230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).