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

C19H25NO4 — CID 12013706

IUPACethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C19H25NO4/c1-3-24-17(22)19-10-9-18(2,23)15(16(19)21)12-20(13-19)11-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3
InChIKeyQTIIKSJRSHEQMD-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 12013706) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID12013706
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C19H25NO4/c1-3-24-17(22)19-10-9-18(2,23)15(16(19)21)12-20(13-19)11-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3
InChIKeyQTIIKSJRSHEQMD-UHFFFAOYSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-5-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12368135
5-Benzyl-7-methylhexahydro-3a,7-methano-1H-furo[3,4-c]azocine-3,10(4H)-dione
CID 53375278
ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate
CID 53375279
Methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo-[3.3.1]nonane-1-carboxylate
CID 73098641
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
Ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate
CID 75300385
10-Benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione
CID 76026971
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 12013706) is ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O.
What is the InChIKey of ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is QTIIKSJRSHEQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-17(22)19-10-9-18(2,23)15(16(19)21)12-20(13-19)11-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3.
What are the key properties of ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 12013706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).