[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate

C26H30N2O4 — CID 69369416

IUPAC[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC[C@H](CCN1CCCC1)Cc1ccon1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c29-25(26(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23)31-20-21(19-24-14-18-32-27-24)13-17-28-15-7-8-16-28/h1-6,9-12,14,18,21,30H,7-8,13,15-17,19-20H2/t21-/m1/s1
InChIKeyVFKLROPCYWHUCW-OAQYLSRUSA-N
MW434.54 g/mol
LogP3.80
Rot. Bonds10

About [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate

[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 69369416) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
PubChem CID69369416
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC[C@H](CCN1CCCC1)Cc1ccon1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c29-25(26(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23)31-20-21(19-24-14-18-32-27-24)13-17-28-15-7-8-16-28/h1-6,9-12,14,18,21,30H,7-8,13,15-17,19-20H2/t21-/m1/s1
InChIKeyVFKLROPCYWHUCW-OAQYLSRUSA-N
XLogP3.80
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate with MolForge

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Related Compounds

[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371283
[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
CID 69371053
[(1R)-1-(1,2-oxazol-3-yl)-4-piperidin-1-ylbutyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370161
(5-phenyl-1,2-oxazol-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 8579182
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617
diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide
CID 167311681
pyrrolidin-1-yl 2-hydroxy-2,2-diphenylacetate
CID 54005824
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
2-(2-piperidin-1-ylethoxy)ethyl 2-ethyl-2-phenylbutanoate
CID 68613442
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902190
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate (CID 69369416) is [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate is O=C(OC[C@H](CCN1CCCC1)Cc1ccon1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is VFKLROPCYWHUCW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-25(26(30,22-9-3-1-4-10-22)23-11-5-2-6-12-23)31-20-21(19-24-14-18-32-27-24)13-17-28-15-7-8-16-28/h1-6,9-12,14,18,21,30H,7-8,13,15-17,19-20H2/t21-/m1/s1.
What are the key properties of [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 434.54 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 69369416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).