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

C18H23NO4 — CID 12013705

IUPACmethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCOC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C18H23NO4/c1-17(22)8-9-18(16(21)23-2)12-19(11-14(17)15(18)20)10-13-6-4-3-5-7-13/h3-7,14,22H,8-12H2,1-2H3
InChIKeyCYPKSSHWMQRZHP-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.39
Rot. Bonds3

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

methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 12013705) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID12013705
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCOC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C18H23NO4/c1-17(22)8-9-18(16(21)23-2)12-19(11-14(17)15(18)20)10-13-6-4-3-5-7-13/h3-7,14,22H,8-12H2,1-2H3
InChIKeyCYPKSSHWMQRZHP-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.39
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-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate with MolForge

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Related Compounds

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
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
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
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-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 12013705) is methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is COC(=O)C12CCC(C)(O)C(CN(Cc3ccccc3)C1)C2=O.
What is the InChIKey of methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is CYPKSSHWMQRZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(22)8-9-18(16(21)23-2)12-19(11-14(17)15(18)20)10-13-6-4-3-5-7-13/h3-7,14,22H,8-12H2,1-2H3.
What are the key properties of methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
methyl 3-benzyl-6-hydroxy-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 1.39, 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-6-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 12013705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).