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

C14H16F2N4O4 — CID 110203096

IUPAC[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2cc(C)on2)n1
InChIInChI=1S/C14H16F2N4O4/c1-8-5-9(18-23-8)13(21)20-7-14(15,16)6-10(20)12-17-11(19-24-12)3-4-22-2/h5,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyMDDJYIUJBCLDRV-JTQLQIEISA-N
MW342.30 g/mol
LogP1.78
Rot. Bonds5

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

[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 110203096) has the molecular formula C14H16F2N4O4 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID110203096
Molecular FormulaC14H16F2N4O4
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2cc(C)on2)n1
InChIInChI=1S/C14H16F2N4O4/c1-8-5-9(18-23-8)13(21)20-7-14(15,16)6-10(20)12-17-11(19-24-12)3-4-22-2/h5,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyMDDJYIUJBCLDRV-JTQLQIEISA-N
XLogP1.78
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 110203096) is [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is COCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2cc(C)on2)n1.
What is the InChIKey of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is MDDJYIUJBCLDRV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F2N4O4/c1-8-5-9(18-23-8)13(21)20-7-14(15,16)6-10(20)12-17-11(19-24-12)3-4-22-2/h5,10H,3-4,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 342.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 110203096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).