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

C18H25NO4 — CID 171952420

IUPACbenzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-22-10-9-18(21)11-15-7-8-16(12-18)19(15)17(20)23-13-14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3
InChIKeyHUVABWATMRCRAB-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.72
Rot. Bonds5

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

benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952420) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952420
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-22-10-9-18(21)11-15-7-8-16(12-18)19(15)17(20)23-13-14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3
InChIKeyHUVABWATMRCRAB-UHFFFAOYSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156
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
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952420) is benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HUVABWATMRCRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-10-9-18(21)11-15-7-8-16(12-18)19(15)17(20)23-13-14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.72, 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)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).