benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H33NO4 — CID 171949149

IUPACbenzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33NO4/c1-27(2,3)32-24-14-12-20(13-15-24)25(29)21-16-22-10-7-11-23(17-21)28(22)26(30)31-18-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-23H,7,10-11,16-18H2,1-3H3
InChIKeyQSSKOXHMONXMBZ-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.02
Rot. Bonds5

About benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949149) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949149
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namebenzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33NO4/c1-27(2,3)32-24-14-12-20(13-15-24)25(29)21-16-22-10-7-11-23(17-21)28(22)26(30)31-18-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-23H,7,10-11,16-18H2,1-3H3
InChIKeyQSSKOXHMONXMBZ-UHFFFAOYSA-N
XLogP6.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
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-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(4-phenylmethoxyphenyl)methanone
CID 171939135
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
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-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949149) is benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QSSKOXHMONXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-27(2,3)32-24-14-12-20(13-15-24)25(29)21-16-22-10-7-11-23(17-21)28(22)26(30)31-18-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-23H,7,10-11,16-18H2,1-3H3.
What are the key properties of benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).