ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate

C18H25NO2 — CID 54252728

IUPACethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate
SMILESCCOC(=O)CC12CCCC(CC1)N2Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-2-21-17(20)13-18-11-6-9-16(10-12-18)19(18)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyQXXHTDACKCCILO-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate

ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate (PubChem CID 54252728) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate
PubChem CID54252728
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate
SMILESCCOC(=O)CC12CCCC(CC1)N2Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-2-21-17(20)13-18-11-6-9-16(10-12-18)19(18)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyQXXHTDACKCCILO-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate?
The IUPAC name of ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate (CID 54252728) is ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate?
The canonical SMILES for ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate is CCOC(=O)CC12CCCC(CC1)N2Cc1ccccc1.
What is the InChIKey of ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate?
The InChIKey is QXXHTDACKCCILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-21-17(20)13-18-11-6-9-16(10-12-18)19(18)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3.
What are the key properties of ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate?
ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate has a molecular weight of 287.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-benzyl-8-azabicyclo[3.2.1]octan-1-yl)acetate is sourced from PubChem (CID 54252728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).