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

C13H14F2N4O4 — CID 110203184

IUPAC[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C13H14F2N4O4/c1-7-10(22-6-16-7)12(20)19-5-13(14,15)3-8(19)11-17-9(4-21-2)18-23-11/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyDEEDSTOXPDVJIN-QMMMGPOBSA-N
MW328.28 g/mol
LogP1.73
Rot. Bonds4

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

[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110203184) has the molecular formula C13H14F2N4O4 and a molecular weight of 328.28 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110203184
Molecular FormulaC13H14F2N4O4
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1
InChIInChI=1S/C13H14F2N4O4/c1-7-10(22-6-16-7)12(20)19-5-13(14,15)3-8(19)11-17-9(4-21-2)18-23-11/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyDEEDSTOXPDVJIN-QMMMGPOBSA-N
XLogP1.73
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.73
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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110203184) is [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is COCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ocnc2C)n1.
What is the InChIKey of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is DEEDSTOXPDVJIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F2N4O4/c1-7-10(22-6-16-7)12(20)19-5-13(14,15)3-8(19)11-17-9(4-21-2)18-23-11/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 328.28 g/mol, XLogP of 1.73, 4 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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110203184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).