benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate

C21H27NO4 — CID 134940102

IUPACbenzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate
SMILESCC1CC(=O)[C@@H]2C[C@@H]3CC(O)C(C2C1)N(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C21H27NO4/c1-13-7-17-16(18(23)8-13)9-15-10-19(24)20(17)22(11-15)21(25)26-12-14-5-3-2-4-6-14/h2-6,13,15-17,19-20,24H,7-12H2,1H3/t13?,15-,16-,17?,19?,20?/m1/s1
InChIKeyKJARAZAFJLNXGG-HSPFPREGSA-N
MW357.45 g/mol
LogP3.01
Rot. Bonds2

About benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate

benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate (PubChem CID 134940102) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate
PubChem CID134940102
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namebenzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate
SMILESCC1CC(=O)[C@@H]2C[C@@H]3CC(O)C(C2C1)N(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C21H27NO4/c1-13-7-17-16(18(23)8-13)9-15-10-19(24)20(17)22(11-15)21(25)26-12-14-5-3-2-4-6-14/h2-6,13,15-17,19-20,24H,7-12H2,1H3/t13?,15-,16-,17?,19?,20?/m1/s1
InChIKeyKJARAZAFJLNXGG-HSPFPREGSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate with MolForge

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Related Compounds

benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11002052
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benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate?
The IUPAC name of benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate (CID 134940102) is benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate.
What is the SMILES notation for benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate?
The canonical SMILES for benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate is CC1CC(=O)[C@@H]2C[C@@H]3CC(O)C(C2C1)N(C(=O)OCc1ccccc1)C3.
What is the InChIKey of benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate?
The InChIKey is KJARAZAFJLNXGG-HSPFPREGSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-7-17-16(18(23)8-13)9-15-10-19(24)20(17)22(11-15)21(25)26-12-14-5-3-2-4-6-14/h2-6,13,15-17,19-20,24H,7-12H2,1H3/t13?,15-,16-,17?,19?,20?/m1/s1.
What are the key properties of benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate?
benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate is sourced from PubChem (CID 134940102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).