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

C30H31NO4 — CID 171939139

IUPACbenzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO4/c32-29(24-14-16-28(17-15-24)34-20-22-8-3-1-4-9-22)25-18-26-12-7-13-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-6,8-11,14-17,25-27H,7,12-13,18-21H2
InChIKeyPVYKDICQIWOYJS-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.42
Rot. Bonds7

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

benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939139) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171939139
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namebenzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO4/c32-29(24-14-16-28(17-15-24)34-20-22-8-3-1-4-9-22)25-18-26-12-7-13-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-6,8-11,14-17,25-27H,7,12-13,18-21H2
InChIKeyPVYKDICQIWOYJS-UHFFFAOYSA-N
XLogP6.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(4-phenylmethoxyphenyl)methanone
CID 171939135
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-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
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
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939139) is benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc(OCc2ccccc2)cc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PVYKDICQIWOYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-29(24-14-16-28(17-15-24)34-20-22-8-3-1-4-9-22)25-18-26-12-7-13-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-6,8-11,14-17,25-27H,7,12-13,18-21H2.
What are the key properties of benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).