ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate

C18H23F2NO2 — CID 155973760

IUPACethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2(F)F
InChIInChI=1S/C18H23F2NO2/c1-2-23-16(22)17-10-6-9-15(18(17,19)20)12-21(13-17)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyHRYWBXODKLCNGT-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.49
Rot. Bonds4

About ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 155973760) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID155973760
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Nameethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2(F)F
InChIInChI=1S/C18H23F2NO2/c1-2-23-16(22)17-10-6-9-15(18(17,19)20)12-21(13-17)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyHRYWBXODKLCNGT-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 155973760) is ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2(F)F.
What is the InChIKey of ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is HRYWBXODKLCNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-2-23-16(22)17-10-6-9-15(18(17,19)20)12-21(13-17)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3.
What are the key properties of ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 155973760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).