(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C16H18N4O3 — CID 134714318

IUPAC(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cccc4nonc34)C[C@H]2O)on1
InChIInChI=1S/C16H18N4O3/c1-10-5-13(22-17-10)6-12-8-20(9-15(12)21)7-11-3-2-4-14-16(11)19-23-18-14/h2-5,12,15,21H,6-9H2,1H3/t12-,15-/m1/s1
InChIKeyKUQYXFBDOOJHQX-IUODEOHRSA-N
MW314.35 g/mol
LogP1.55
Rot. Bonds4

About (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134714318) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134714318
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cccc4nonc34)C[C@H]2O)on1
InChIInChI=1S/C16H18N4O3/c1-10-5-13(22-17-10)6-12-8-20(9-15(12)21)7-11-3-2-4-14-16(11)19-23-18-14/h2-5,12,15,21H,6-9H2,1H3/t12-,15-/m1/s1
InChIKeyKUQYXFBDOOJHQX-IUODEOHRSA-N
XLogP1.55
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 134705493
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 134707977
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714536
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134711826
(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135096390
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5-dihydroxypiperidine-3-carboxylate
CID 155964031
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134714318) is (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3cccc4nonc34)C[C@H]2O)on1.
What is the InChIKey of (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KUQYXFBDOOJHQX-IUODEOHRSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-5-13(22-17-10)6-12-8-20(9-15(12)21)7-11-3-2-4-14-16(11)19-23-18-14/h2-5,12,15,21H,6-9H2,1H3/t12-,15-/m1/s1.
What are the key properties of (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 314.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134714318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).