benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H24N2O3 — CID 171938175

IUPACbenzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O3/c21-11-5-10-19(23)16-12-17-8-4-9-18(13-16)22(17)20(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-10,12-14H2
InChIKeyKOXNYQMFLDGHRE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.83
Rot. Bonds5

About benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938175) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938175
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namebenzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O3/c21-11-5-10-19(23)16-12-17-8-4-9-18(13-16)22(17)20(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-10,12-14H2
InChIKeyKOXNYQMFLDGHRE-UHFFFAOYSA-N
XLogP3.83
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938175) is benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#CCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KOXNYQMFLDGHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c21-11-5-10-19(23)16-12-17-8-4-9-18(13-16)22(17)20(24)25-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-10,12-14H2.
What are the key properties of benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).