methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate

C17H21NO4 — CID 73098641

IUPACmethyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCOC(=O)C12CCC(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C17H21NO4/c1-22-16(21)17-8-7-14(19)13(15(17)20)10-18(11-17)9-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3
InChIKeyAELLDRRHPHOMMJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate

methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 73098641) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID73098641
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCOC(=O)C12CCC(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C17H21NO4/c1-22-16(21)17-8-7-14(19)13(15(17)20)10-18(11-17)9-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3
InChIKeyAELLDRRHPHOMMJ-UHFFFAOYSA-N
XLogP1.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate with MolForge

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Related Compounds

Methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12013705
Ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-aza-bicyclo[3.3.1]nonan-1-carboxylate
CID 12013706
Ethyl 3-benzyl-5-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12368135
Dimethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 13992327
Ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 72670945
Methyl 3-benzyl-6-hydroxy-8-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 73809898
Methyl 3-benzyl-6-hydroxy-9-oxo-8-phenyl-3-aza-bicyclo[3.3.1]nonane-1-carboxylate
CID 73809899
Methyl 6-acetoxy-3-benzyl-8-methyl-9-oxo-3-aza-bicyclo[3.3.1]nonane-1-carboxylate
CID 73809900
Methyl 3-benzyl-6,9-dihydroxy-6-methyl-3-aza-bicyclo[3.3.1]nonane-1-carboxylate
CID 129744789
6-Acetoxy-3-benzyl-1-ethoxycarbonyl-3-azabicyclo[3.3.1]nonan-9-one
CID 129746012
methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167033
methyl (1R,5R,8S,9R)-3-benzyl-9-hydroxy-5,8-dimethyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 168333740

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 73098641) is methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is COC(=O)C12CCC(O)C(CN(Cc3ccccc3)C1)C2=O.
What is the InChIKey of methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is AELLDRRHPHOMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-16(21)17-8-7-14(19)13(15(17)20)10-18(11-17)9-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3.
What are the key properties of methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 73098641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).