benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

C23H23NO4 — CID 134834541

IUPACbenzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESO=C(c1ccccc1)[C@@H]1C[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H](C1)C2=O
InChIInChI=1S/C23H23NO4/c25-21(17-9-5-2-6-10-17)19-13-18-11-12-24(20(14-19)22(18)26)23(27)28-15-16-7-3-1-4-8-16/h1-10,18-20H,11-15H2/t18-,19+,20+/m0/s1
InChIKeyXYSMMLJJAUGOTM-XUVXKRRUSA-N
MW377.44 g/mol
LogP3.88
Rot. Bonds4

About benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 134834541) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID134834541
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namebenzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESO=C(c1ccccc1)[C@@H]1C[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H](C1)C2=O
InChIInChI=1S/C23H23NO4/c25-21(17-9-5-2-6-10-17)19-13-18-11-12-24(20(14-19)22(18)26)23(27)28-15-16-7-3-1-4-8-16/h1-10,18-20H,11-15H2/t18-,19+,20+/m0/s1
InChIKeyXYSMMLJJAUGOTM-XUVXKRRUSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate with MolForge

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Related Compounds

benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 122576800
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (CID 134834541) is benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is O=C(c1ccccc1)[C@@H]1C[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H](C1)C2=O.
What is the InChIKey of benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is XYSMMLJJAUGOTM-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H23NO4/c25-21(17-9-5-2-6-10-17)19-13-18-11-12-24(20(14-19)22(18)26)23(27)28-15-16-7-3-1-4-8-16/h1-10,18-20H,11-15H2/t18-,19+,20+/m0/s1.
What are the key properties of benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 134834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).