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

C12H12F2N4O3 — CID 110203148

IUPAC[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C12H12F2N4O3/c1-6-9(20-5-15-6)11(19)18-4-12(13,14)3-8(18)10-16-7(2)17-21-10/h5,8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyISRXUEDSQYPEMG-QMMMGPOBSA-N
MW298.25 g/mol
LogP1.90
Rot. Bonds2

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

[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110203148) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110203148
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C12H12F2N4O3/c1-6-9(20-5-15-6)11(19)18-4-12(13,14)3-8(18)10-16-7(2)17-21-10/h5,8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyISRXUEDSQYPEMG-QMMMGPOBSA-N
XLogP1.90
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110203148) is [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1.
What is the InChIKey of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is ISRXUEDSQYPEMG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-6-9(20-5-15-6)11(19)18-4-12(13,14)3-8(18)10-16-7(2)17-21-10/h5,8H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 298.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110203148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).