benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H29NO3 — CID 171938683

IUPACbenzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO3/c1-15(2)16(3)21(24)18-12-19-10-7-11-20(13-18)23(19)22(25)26-14-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-14H2,1-3H3
InChIKeyYCYYALWIZANYQI-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.88
Rot. Bonds4

About benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938683) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938683
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namebenzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO3/c1-15(2)16(3)21(24)18-12-19-10-7-11-20(13-18)23(19)22(25)26-14-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-14H2,1-3H3
InChIKeyYCYYALWIZANYQI-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939289
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938683) is benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YCYYALWIZANYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-15(2)16(3)21(24)18-12-19-10-7-11-20(13-18)23(19)22(25)26-14-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-14H2,1-3H3.
What are the key properties of benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).