benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29NO5 — CID 171964156

IUPACbenzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-24-11-12-25-10-9-20(23)13-17-7-8-18(14-20)21(17)19(22)26-15-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3
InChIKeyUPXXZQZTKCEZJA-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.73
Rot. Bonds8

About benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964156) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964156
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namebenzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-24-11-12-25-10-9-20(23)13-17-7-8-18(14-20)21(17)19(22)26-15-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3
InChIKeyUPXXZQZTKCEZJA-UHFFFAOYSA-N
XLogP2.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 3-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960171
benzyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959573
benzyl 3-hydroxy-3-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
benzyl 3-[2-(3-fluorophenyl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962419
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964156) is benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCOCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UPXXZQZTKCEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-24-11-12-25-10-9-20(23)13-17-7-8-18(14-20)21(17)19(22)26-15-16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).