ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H21NO2 — CID 85280774

IUPACethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)15-13-8-9-14(10-13)17(15)11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyHKOCMNFMBYWMAP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 85280774) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID85280774
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)15-13-8-9-14(10-13)17(15)11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyHKOCMNFMBYWMAP-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 85280774) is ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)C1C2CCC(C2)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is HKOCMNFMBYWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)15-13-8-9-14(10-13)17(15)11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3.
What are the key properties of ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 85280774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).