benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H29NO5 — CID 171952071

IUPACbenzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-24-10-6-5-9-20(23)11-17-14-25-15-18(12-20)21(17)19(22)26-13-16-7-3-2-4-8-16/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3
InChIKeyVZTVJEBPGNKOAW-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.73
Rot. Bonds7

About benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952071) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952071
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namebenzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-24-10-6-5-9-20(23)11-17-14-25-15-18(12-20)21(17)19(22)26-13-16-7-3-2-4-8-16/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3
InChIKeyVZTVJEBPGNKOAW-UHFFFAOYSA-N
XLogP2.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952121
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-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 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959517
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962266
benzyl 7-hydroxy-7-[(2,4,5-trifluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955622

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952071) is benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCCCCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VZTVJEBPGNKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-24-10-6-5-9-20(23)11-17-14-25-15-18(12-20)21(17)19(22)26-13-16-7-3-2-4-8-16/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3.
What are the key properties of benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).