benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H25N3O3 — CID 171951757

IUPACbenzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-22-14-21-12-18(22)20(25)10-16-8-5-9-17(11-20)23(16)19(24)26-13-15-6-3-2-4-7-15/h2-4,6-7,12,14,16-17,25H,5,8-11,13H2,1H3
InChIKeyDSYVXFKGBSJOOY-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.96
Rot. Bonds3

About benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951757) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951757
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-22-14-21-12-18(22)20(25)10-16-8-5-9-17(11-20)23(16)19(24)26-13-15-6-3-2-4-7-15/h2-4,6-7,12,14,16-17,25H,5,8-11,13H2,1H3
InChIKeyDSYVXFKGBSJOOY-UHFFFAOYSA-N
XLogP2.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958077
benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961056
benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955315
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960281
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951757) is benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cncc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DSYVXFKGBSJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22-14-21-12-18(22)20(25)10-16-8-5-9-17(11-20)23(16)19(24)26-13-15-6-3-2-4-7-15/h2-4,6-7,12,14,16-17,25H,5,8-11,13H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).