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

C28H29NO2 — CID 24894546

IUPAC(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
SMILESCC(C(=O)OC1C2CCC1N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO2/c1-28(23-13-7-3-8-14-23,24-15-9-4-10-16-24)27(30)31-26-22-17-18-25(26)29(20-22)19-21-11-5-2-6-12-21/h2-16,22,25-26H,17-20H2,1H3
InChIKeyNLTDDROJAPAWNY-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.20
Rot. Bonds6

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

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate (PubChem CID 24894546) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate.

Molecular Properties

Compound Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
PubChem CID24894546
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
SMILESCC(C(=O)OC1C2CCC1N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO2/c1-28(23-13-7-3-8-14-23,24-15-9-4-10-16-24)27(30)31-26-22-17-18-25(26)29(20-22)19-21-11-5-2-6-12-21/h2-16,22,25-26H,17-20H2,1H3
InChIKeyNLTDDROJAPAWNY-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830
[(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
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
(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-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
CID 102072747
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
N-[(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl]ethanamine
CID 22238389

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate?
The IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate (CID 24894546) is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate.
What is the SMILES notation for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate?
The canonical SMILES for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate is CC(C(=O)OC1C2CCC1N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate?
The InChIKey is NLTDDROJAPAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-28(23-13-7-3-8-14-23,24-15-9-4-10-16-24)27(30)31-26-22-17-18-25(26)29(20-22)19-21-11-5-2-6-12-21/h2-16,22,25-26H,17-20H2,1H3.
What are the key properties of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate?
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate has a molecular weight of 411.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate is sourced from PubChem (CID 24894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).