benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate

C17H15NO5 — CID 6542016

IUPACbenzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
SMILESO=C(OCc1ccccc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13-,14-/m0/s1
InChIKeySSVLHTOYYHGIND-CRWXNKLISA-N
MW313.31 g/mol
LogP2.06
Rot. Bonds3

About benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate

benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate (PubChem CID 6542016) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
PubChem CID6542016
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namebenzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
SMILESO=C(OCc1ccccc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13-,14-/m0/s1
InChIKeySSVLHTOYYHGIND-CRWXNKLISA-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 ≤ 500313.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
CID 59284766
bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
CID 20593281
[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 88855681
benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
CID 98511397
benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
CID 50876979
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 124578412
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
CID 50877014
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate?
The IUPAC name of benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate (CID 6542016) is benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate.
What is the SMILES notation for benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate?
The canonical SMILES for benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate is O=C(OCc1ccccc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate?
The InChIKey is SSVLHTOYYHGIND-CRWXNKLISA-N. The full InChI is InChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13-,14-/m0/s1.
What are the key properties of benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate?
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate has a molecular weight of 313.31 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,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate is sourced from PubChem (CID 6542016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).