ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate

C17H23NO2 — CID 10707427

IUPACethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
SMILESCCOC(=O)CC12CCC(CC1)N2Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-20-16(19)12-17-10-8-15(9-11-17)18(17)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyVFBPVDUOMOQIAS-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate

ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate (PubChem CID 10707427) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
PubChem CID10707427
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
SMILESCCOC(=O)CC12CCC(CC1)N2Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-20-16(19)12-17-10-8-15(9-11-17)18(17)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyVFBPVDUOMOQIAS-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-phenylacetate
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benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
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8-benzyl-8-azabicyclo[3.2.1]octane-1-carboxamide
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ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
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ethyl 2-(1-benzyl-4-naphthalen-2-ylpiperidin-4-yl)acetate
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diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
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ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate?
The IUPAC name of ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate (CID 10707427) is ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate is CCOC(=O)CC12CCC(CC1)N2Cc1ccccc1.
What is the InChIKey of ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate?
The InChIKey is VFBPVDUOMOQIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-16(19)12-17-10-8-15(9-11-17)18(17)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3.
What are the key properties of ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate?
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate is sourced from PubChem (CID 10707427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).