4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole

C17H20N4O3 — CID 134705493

IUPAC4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCO[C@H]1CN(Cc2cccc3nonc23)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C17H20N4O3/c1-11-6-14(23-18-11)7-13-9-21(10-16(13)22-2)8-12-4-3-5-15-17(12)20-24-19-15/h3-6,13,16H,7-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyQWMIAGMEFUHUMN-CJNGLKHVSA-N
MW328.37 g/mol
LogP2.21
Rot. Bonds5

About 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole

4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 134705493) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID134705493
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCO[C@H]1CN(Cc2cccc3nonc23)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C17H20N4O3/c1-11-6-14(23-18-11)7-13-9-21(10-16(13)22-2)8-12-4-3-5-15-17(12)20-24-19-15/h3-6,13,16H,7-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyQWMIAGMEFUHUMN-CJNGLKHVSA-N
XLogP2.21
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714318
2-[2-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 134705658
5-[[(3R,4R)-1-[(3-chlorothiophen-2-yl)methyl]-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 135100667
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134699583
5-[[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 134697965
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 134705193
3-cyclopropyl-5-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 135102923
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
4-[5-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 135116570
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135091412
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 134705493) is 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole is CO[C@H]1CN(Cc2cccc3nonc23)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is QWMIAGMEFUHUMN-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-6-14(23-18-11)7-13-9-21(10-16(13)22-2)8-12-4-3-5-15-17(12)20-24-19-15/h3-6,13,16H,7-10H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole?
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 328.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 134705493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).