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

C21H29NO3 — CID 171952862

IUPACbenzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-16(2)11-12-21(24)13-18-9-6-10-19(14-21)22(18)20(23)25-15-17-7-4-3-5-8-17/h3-5,7-8,11,18-19,24H,6,9-10,12-15H2,1-2H3
InChIKeyIFMIEIMWPPFEEA-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.43
Rot. Bonds4

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

benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952862) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952862
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namebenzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-16(2)11-12-21(24)13-18-9-6-10-19(14-21)22(18)20(23)25-15-17-7-4-3-5-8-17/h3-5,7-8,11,18-19,24H,6,9-10,12-15H2,1-2H3
InChIKeyIFMIEIMWPPFEEA-UHFFFAOYSA-N
XLogP4.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
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-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952862) is benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=CCC1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IFMIEIMWPPFEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-16(2)11-12-21(24)13-18-9-6-10-19(14-21)22(18)20(23)25-15-17-7-4-3-5-8-17/h3-5,7-8,11,18-19,24H,6,9-10,12-15H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).