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

C14H16F2N4O4 — CID 110203121

IUPAC[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCOCc1c(C(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)noc1C
InChIInChI=1S/C14H16F2N4O4/c1-7-9(5-22-3)11(19-23-7)13(21)20-6-14(15,16)4-10(20)12-17-8(2)18-24-12/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyAEURHAQQYYPWLF-JTQLQIEISA-N
MW342.30 g/mol
LogP2.04
Rot. Bonds4

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

[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 110203121) has the molecular formula C14H16F2N4O4 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID110203121
Molecular FormulaC14H16F2N4O4
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCOCc1c(C(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)noc1C
InChIInChI=1S/C14H16F2N4O4/c1-7-9(5-22-3)11(19-23-7)13(21)20-6-14(15,16)4-10(20)12-17-8(2)18-24-12/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyAEURHAQQYYPWLF-JTQLQIEISA-N
XLogP2.04
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.04
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-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (CID 110203121) is [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-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-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is COCc1c(C(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)noc1C.
What is the InChIKey of [(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is AEURHAQQYYPWLF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F2N4O4/c1-7-9(5-22-3)11(19-23-7)13(21)20-6-14(15,16)4-10(20)12-17-8(2)18-24-12/h10H,4-6H2,1-3H3/t10-/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-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 342.30 g/mol, XLogP of 2.04, 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-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 110203121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).