benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C25H30N2O6 — CID 78143557

IUPACbenzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(OCCN2CC3CCCC(C2=O)N3C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H30N2O6/c1-30-22-12-11-20(15-23(22)31-2)32-14-13-26-16-19-9-6-10-21(24(26)28)27(19)25(29)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-12,15,19,21H,6,9-10,13-14,16-17H2,1-2H3
InChIKeyGRPPGFAVUBFIRJ-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.48
Rot. Bonds8

About benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 78143557) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID78143557
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namebenzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(OCCN2CC3CCCC(C2=O)N3C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H30N2O6/c1-30-22-12-11-20(15-23(22)31-2)32-14-13-26-16-19-9-6-10-21(24(26)28)27(19)25(29)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-12,15,19,21H,6,9-10,13-14,16-17H2,1-2H3
InChIKeyGRPPGFAVUBFIRJ-UHFFFAOYSA-N
XLogP3.48
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 78143557) is benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(OCCN2CC3CCCC(C2=O)N3C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GRPPGFAVUBFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-30-22-12-11-20(15-23(22)31-2)32-14-13-26-16-19-9-6-10-21(24(26)28)27(19)25(29)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-12,15,19,21H,6,9-10,13-14,16-17H2,1-2H3.
What are the key properties of benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 78143557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).