benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C17H17NO5 — CID 101390486

IUPACbenzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)C=C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/t13-,14-,16+/m1/s1
InChIKeyCNJBLPIBZMICSH-FMKPAKJESA-N
MW315.32 g/mol
LogP1.84
Rot. Bonds3

About benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 101390486) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID101390486
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namebenzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)C=C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/t13-,14-,16+/m1/s1
InChIKeyCNJBLPIBZMICSH-FMKPAKJESA-N
XLogP1.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 101261836
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
benzyl acetate
CID 8785
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 101390486) is benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(=O)O[C@H]1C[C@@H]2C(=O)C=C[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CNJBLPIBZMICSH-FMKPAKJESA-N. The full InChI is InChI=1S/C17H17NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/t13-,14-,16+/m1/s1.
What are the key properties of benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 101390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).