[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H36N2O4 — CID 92759345

IUPAC[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1C2CCN(CC2)[C@@H]1CN1CCOCC1)[C@@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H36N2O4/c28-24(25(29,21-8-4-5-9-21)20-6-2-1-3-7-20)31-23-19-10-12-27(13-11-19)22(23)18-26-14-16-30-17-15-26/h1-3,6-7,19,21-23,29H,4-5,8-18H2/t22-,23+,25-/m1/s1
InChIKeyHUNNPEGZZSIPJQ-GIFXNVAJSA-N
MW428.57 g/mol
LogP2.40
Rot. Bonds6

About [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 92759345) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID92759345
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1C2CCN(CC2)[C@@H]1CN1CCOCC1)[C@@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H36N2O4/c28-24(25(29,21-8-4-5-9-21)20-6-2-1-3-7-20)31-23-19-10-12-27(13-11-19)22(23)18-26-14-16-30-17-15-26/h1-3,6-7,19,21-23,29H,4-5,8-18H2/t22-,23+,25-/m1/s1
InChIKeyHUNNPEGZZSIPJQ-GIFXNVAJSA-N
XLogP2.40
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 92573683
acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25056698
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 68949293
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 92759345) is [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(O[C@H]1C2CCN(CC2)[C@@H]1CN1CCOCC1)[C@@](O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is HUNNPEGZZSIPJQ-GIFXNVAJSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-24(25(29,21-8-4-5-9-21)20-6-2-1-3-7-20)31-23-19-10-12-27(13-11-19)22(23)18-26-14-16-30-17-15-26/h1-3,6-7,19,21-23,29H,4-5,8-18H2/t22-,23+,25-/m1/s1.
What are the key properties of [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 428.57 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 92759345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).