(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate

C27H27NO3 — CID 68942830

IUPAC(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1C2CCC1N(Cc1ccccc1)C2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(27(30,22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-25-21-16-17-24(25)28(19-21)18-20-10-4-1-5-11-20/h1-15,21,24-25,30H,16-19H2
InChIKeyXRBUVYZOAHVXHA-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.13
Rot. Bonds6

About (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate (PubChem CID 68942830) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
PubChem CID68942830
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1C2CCC1N(Cc1ccccc1)C2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(27(30,22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-25-21-16-17-24(25)28(19-21)18-20-10-4-1-5-11-20/h1-15,21,24-25,30H,16-19H2
InChIKeyXRBUVYZOAHVXHA-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
CID 24894546
[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 68949293
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate (CID 68942830) is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate is O=C(OC1C2CCC1N(Cc1ccccc1)C2)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate?
The InChIKey is XRBUVYZOAHVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-26(27(30,22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-25-21-16-17-24(25)28(19-21)18-20-10-4-1-5-11-20/h1-15,21,24-25,30H,16-19H2.
What are the key properties of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate?
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate has a molecular weight of 413.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 68942830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).