benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H25NO3 — CID 171944666

IUPACbenzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c1-2-18-11-13-20(14-12-18)24(27)21-15-22-9-6-10-23(16-21)26(22)25(28)29-17-19-7-4-3-5-8-19/h1,3-5,7-8,11-14,21-23H,6,9-10,15-17H2
InChIKeyDSCBTYKXBSKBMU-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.82
Rot. Bonds4

About benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171944666) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171944666
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c1-2-18-11-13-20(14-12-18)24(27)21-15-22-9-6-10-23(16-21)26(22)25(28)29-17-19-7-4-3-5-8-19/h1,3-5,7-8,11-14,21-23H,6,9-10,15-17H2
InChIKeyDSCBTYKXBSKBMU-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171944666) is benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is C#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DSCBTYKXBSKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-18-11-13-20(14-12-18)24(27)21-15-22-9-6-10-23(16-21)26(22)25(28)29-17-19-7-4-3-5-8-19/h1,3-5,7-8,11-14,21-23H,6,9-10,15-17H2.
What are the key properties of benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171944666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).