ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate

C17H24N2O2 — CID 71510995

IUPACethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
SMILESCCOC(=O)C12CCNC(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C17H24N2O2/c1-2-21-16(20)17-8-9-18-15(10-17)12-19(13-17)11-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3
InChIKeyMOULSUSCMPKXNP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.80
Rot. Bonds4

About ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate

ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate (PubChem CID 71510995) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
PubChem CID71510995
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
SMILESCCOC(=O)C12CCNC(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C17H24N2O2/c1-2-21-16(20)17-8-9-18-15(10-17)12-19(13-17)11-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3
InChIKeyMOULSUSCMPKXNP-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate?
The IUPAC name of ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate (CID 71510995) is ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate?
The canonical SMILES for ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate is CCOC(=O)C12CCNC(CN(Cc3ccccc3)C1)C2.
What is the InChIKey of ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate?
The InChIKey is MOULSUSCMPKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-16(20)17-8-9-18-15(10-17)12-19(13-17)11-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3.
What are the key properties of ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate?
ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate is sourced from PubChem (CID 71510995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).