methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate

C17H20N4O4 — CID 56905703

IUPACmethyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCC(NC(C)=O)C3)n2)cc1
InChIInChI=1S/C17H20N4O4/c1-11(22)18-14-7-8-21(9-14)10-15-19-16(20-25-15)12-3-5-13(6-4-12)17(23)24-2/h3-6,14H,7-10H2,1-2H3,(H,18,22)
InChIKeyFYZLGMCRRBXOHD-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.23
Rot. Bonds5

About methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 56905703) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID56905703
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Namemethyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCC(NC(C)=O)C3)n2)cc1
InChIInChI=1S/C17H20N4O4/c1-11(22)18-14-7-8-21(9-14)10-15-19-16(20-25-15)12-3-5-13(6-4-12)17(23)24-2/h3-6,14H,7-10H2,1-2H3,(H,18,22)
InChIKeyFYZLGMCRRBXOHD-UHFFFAOYSA-N
XLogP1.23
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

N-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]acetamide
CID 87014515
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
N-[(3S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 94176772
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133111475
methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 52509966
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
N-[[(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 25369354
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
N-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148646
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 56905703) is methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN3CCC(NC(C)=O)C3)n2)cc1.
What is the InChIKey of methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is FYZLGMCRRBXOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(22)18-14-7-8-21(9-14)10-15-19-16(20-25-15)12-3-5-13(6-4-12)17(23)24-2/h3-6,14H,7-10H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 56905703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).