(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

C28H35NO3 — CID 11582875

IUPAC(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1C2CCC1CN(Cc1ccccc1)C2)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H35NO3/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-22-16-17-23(26)20-29(19-22)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22-23,25-26,31H,3,8-9,14-20H2
InChIKeyPEBZUMQWPCCSTD-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.91
Rot. Bonds6

About (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 11582875) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID11582875
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1C2CCC1CN(Cc1ccccc1)C2)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H35NO3/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-22-16-17-23(26)20-29(19-22)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22-23,25-26,31H,3,8-9,14-20H2
InChIKeyPEBZUMQWPCCSTD-UHFFFAOYSA-N
XLogP4.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25056698
[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 68949293
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775
[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70594500
[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide
CID 24894807
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclohexyl-2-hydroxy-2-(4-phenoxyphenyl)acetamide
CID 11755574
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 11582875) is (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OC1C2CCC1CN(Cc1ccccc1)C2)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is PEBZUMQWPCCSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-22-16-17-23(26)20-29(19-22)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22-23,25-26,31H,3,8-9,14-20H2.
What are the key properties of (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 433.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11582875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).