benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H27NO4 — CID 171952871

IUPACbenzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(2)8-9-20(23)10-17-13-24-14-18(11-20)21(17)19(22)25-12-16-6-4-3-5-7-16/h3-8,17-18,23H,9-14H2,1-2H3
InChIKeyMAGSCPPNAMHLSH-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.27
Rot. Bonds4

About benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952871) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952871
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebenzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(2)8-9-20(23)10-17-13-24-14-18(11-20)21(17)19(22)25-12-16-6-4-3-5-7-16/h3-8,17-18,23H,9-14H2,1-2H3
InChIKeyMAGSCPPNAMHLSH-UHFFFAOYSA-N
XLogP3.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
benzyl 7-hex-5-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952121
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
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
tert-butyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952870
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952871) is benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=CCC1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MAGSCPPNAMHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(2)8-9-20(23)10-17-13-24-14-18(11-20)21(17)19(22)25-12-16-6-4-3-5-7-16/h3-8,17-18,23H,9-14H2,1-2H3.
What are the key properties of benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).