(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate

C16H21NO2 — CID 68806364

IUPAC(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1CC2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-12(18)19-16-8-14-7-15(16)11-17(10-14)9-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3
InChIKeyRXWHLIQZMMXVAA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds3

About (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate

(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate (PubChem CID 68806364) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate
PubChem CID68806364
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1CC2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-12(18)19-16-8-14-7-15(16)11-17(10-14)9-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3
InChIKeyRXWHLIQZMMXVAA-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 44337776
CID 44337776
CID 16760013
CID 16760013
CID 44309790
CID 44309790
CID 46878250
CID 46878250
CID 71454526
CID 71454526
CID 45792219
CID 45792219
CID 3901493
CID 3901493
CID 15639136
CID 15639136
CID 21354589
CID 21354589
CID 23003654
CID 23003654
CID 175065089
CID 175065089
CID 73977791
CID 73977791

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate?
The IUPAC name of (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate (CID 68806364) is (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate is CC(=O)OC1CC2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate?
The InChIKey is RXWHLIQZMMXVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(18)19-16-8-14-7-15(16)11-17(10-14)9-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3.
What are the key properties of (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate?
(3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate has a molecular weight of 259.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.2.1]octan-6-yl) acetate is sourced from PubChem (CID 68806364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).