benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H27NO4 — CID 171952431

IUPACbenzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-23-11-10-19(22)12-16-8-5-9-17(13-19)20(16)18(21)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17,22H,5,8-14H2,1H3
InChIKeyHXFRXVMEWCDTGW-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.11
Rot. Bonds5

About benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952431) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952431
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-23-11-10-19(22)12-16-8-5-9-17(13-19)20(16)18(21)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17,22H,5,8-14H2,1H3
InChIKeyHXFRXVMEWCDTGW-UHFFFAOYSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156
benzyl 3-hydroxy-3-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
benzyl 3-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
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-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958077

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952431) is benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HXFRXVMEWCDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-23-11-10-19(22)12-16-8-5-9-17(13-19)20(16)18(21)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17,22H,5,8-14H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).