methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate

C21H27NO3 — CID 146167316

IUPACmethyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)[C@]3(CCCC[C@H]31)CN(Cc1ccccc1)C2
InChIInChI=1S/C21H27NO3/c1-25-19(24)21-12-10-18(23)20(11-6-5-9-17(20)21)14-22(15-21)13-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-,20-,21-/m1/s1
InChIKeyUNCXVQKSLVOLEA-DUXKGJEZSA-N
MW341.45 g/mol
LogP3.20
Rot. Bonds3

About methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate

methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate (PubChem CID 146167316) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate
PubChem CID146167316
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)[C@]3(CCCC[C@H]31)CN(Cc1ccccc1)C2
InChIInChI=1S/C21H27NO3/c1-25-19(24)21-12-10-18(23)20(11-6-5-9-17(20)21)14-22(15-21)13-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-,20-,21-/m1/s1
InChIKeyUNCXVQKSLVOLEA-DUXKGJEZSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate with MolForge

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Related Compounds

methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167032
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
Ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 75300384
Methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate
CID 77138985
methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate
CID 134948066
methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122188033
ethyl (1S,5S)-3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 60166425
ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 102351347
Ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 15035841
ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15811877

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate?
The IUPAC name of methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate (CID 146167316) is methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate.
What is the SMILES notation for methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate?
The canonical SMILES for methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate is COC(=O)[C@@]12CCC(=O)[C@]3(CCCC[C@H]31)CN(Cc1ccccc1)C2.
What is the InChIKey of methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate?
The InChIKey is UNCXVQKSLVOLEA-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-25-19(24)21-12-10-18(23)20(11-6-5-9-17(20)21)14-22(15-21)13-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-,20-,21-/m1/s1.
What are the key properties of methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate?
methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate is sourced from PubChem (CID 146167316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).