benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H29NO5 — CID 171955290

IUPACbenzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cccc(OC)c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-28-20-12-7-13-21(29-2)22(20)24(27)14-18-10-6-11-19(15-24)25(18)23(26)30-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-19,27H,6,10-11,14-16H2,1-2H3
InChIKeyYCXVDISPXISNEV-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.25
Rot. Bonds5

About benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955290) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955290
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namebenzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cccc(OC)c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-28-20-12-7-13-21(29-2)22(20)24(27)14-18-10-6-11-19(15-24)25(18)23(26)30-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-19,27H,6,10-11,14-16H2,1-2H3
InChIKeyYCXVDISPXISNEV-UHFFFAOYSA-N
XLogP4.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958077
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955290) is benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cccc(OC)c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YCXVDISPXISNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-28-20-12-7-13-21(29-2)22(20)24(27)14-18-10-6-11-19(15-24)25(18)23(26)30-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-19,27H,6,10-11,14-16H2,1-2H3.
What are the key properties of benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).