benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H19NO5 — CID 15173556

IUPACbenzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-11(19)23-16-8-13-7-14(20)9-15(16)18(13)17(21)22-10-12-5-3-2-4-6-12/h2-6,13,15-16H,7-10H2,1H3/t13-,15+,16-/m0/s1
InChIKeyDIYYARFIORIYAA-IMJJTQAJSA-N
MW317.34 g/mol
LogP2.06
Rot. Bonds3

About benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 15173556) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID15173556
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebenzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-11(19)23-16-8-13-7-14(20)9-15(16)18(13)17(21)22-10-12-5-3-2-4-6-12/h2-6,13,15-16H,7-10H2,1H3/t13-,15+,16-/m0/s1
InChIKeyDIYYARFIORIYAA-IMJJTQAJSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
Benzoic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 10421982
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
[(1S,3R,5S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 71718669
[(1R,5S)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 76316966
3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535
(8-Formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate
CID 91990396
8-Acetyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacrylate
CID 57539536
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
cis-4-Hydroxy-piperidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester
CID 14890235
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
(8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate;bromide
CID 6620653

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 15173556) is benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DIYYARFIORIYAA-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H19NO5/c1-11(19)23-16-8-13-7-14(20)9-15(16)18(13)17(21)22-10-12-5-3-2-4-6-12/h2-6,13,15-16H,7-10H2,1H3/t13-,15+,16-/m0/s1.
What are the key properties of benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 15173556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).