methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate

C17H22N4O4 — CID 133111475

IUPACmethyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1
InChIInChI=1S/C17H22N4O4/c1-20(2)13-8-21(9-14(13)22)10-15-18-16(19-25-15)11-4-6-12(7-5-11)17(23)24-3/h4-7,13-14,22H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyVDDLNDRNLGJMHU-ZIAGYGMSSA-N
MW346.39 g/mol
LogP0.63
Rot. Bonds5

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

methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 133111475) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID133111475
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1
InChIInChI=1S/C17H22N4O4/c1-20(2)13-8-21(9-14(13)22)10-15-18-16(19-25-15)11-4-6-12(7-5-11)17(23)24-3/h4-7,13-14,22H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyVDDLNDRNLGJMHU-ZIAGYGMSSA-N
XLogP0.63
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
1-[(3R,4R)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702513
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
ethyl (2S)-1-[[3-(4-methoxycarbonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 42395418
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64618321
dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43931717
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963710
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 133111475) is methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1.
What is the InChIKey of methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is VDDLNDRNLGJMHU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-20(2)13-8-21(9-14(13)22)10-15-18-16(19-25-15)11-4-6-12(7-5-11)17(23)24-3/h4-7,13-14,22H,8-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 346.39 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 133111475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).