benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H25NO5 — CID 171945899

IUPACbenzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)OCO2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO5/c26-23(17-9-10-21-22(13-17)30-15-29-21)18-11-19-7-4-8-20(12-18)25(19)24(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,18-20H,4,7-8,11-12,14-15H2
InChIKeyIXNHDQGCPYYEMP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.57
Rot. Bonds4

About benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945899) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945899
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namebenzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2c(c1)OCO2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO5/c26-23(17-9-10-21-22(13-17)30-15-29-21)18-11-19-7-4-8-20(12-18)25(19)24(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,18-20H,4,7-8,11-12,14-15H2
InChIKeyIXNHDQGCPYYEMP-UHFFFAOYSA-N
XLogP4.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942211
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945899) is benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2c(c1)OCO2)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IXNHDQGCPYYEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c26-23(17-9-10-21-22(13-17)30-15-29-21)18-11-19-7-4-8-20(12-18)25(19)24(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,18-20H,4,7-8,11-12,14-15H2.
What are the key properties of benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).