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

C18H18N2O4 — CID 98147186

IUPACbenzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)OCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-16-14-12-6-7-13(8-12)15(14)17(22)20(16)10-19-18(23)24-9-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2,(H,19,23)/t12-,13-,14-,15+/m0/s1
InChIKeyMFPQSLDYDCIBBG-ZQDZILKHSA-N
MW326.35 g/mol
LogP1.68
Rot. Bonds4

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

benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate (PubChem CID 98147186) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
PubChem CID98147186
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namebenzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)OCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-16-14-12-6-7-13(8-12)15(14)17(22)20(16)10-19-18(23)24-9-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2,(H,19,23)/t12-,13-,14-,15+/m0/s1
InChIKeyMFPQSLDYDCIBBG-ZQDZILKHSA-N
XLogP1.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
CID 50876979
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
CID 20593281
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827
4-(2-hydroxy-3-phenylmethoxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75114895
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate?
The IUPAC name of 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) is benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate is O=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate?
The InChIKey is MFPQSLDYDCIBBG-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-16-14-12-6-7-13(8-12)15(14)17(22)20(16)10-19-18(23)24-9-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2,(H,19,23)/t12-,13-,14-,15+/m0/s1.
What are the key properties of benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate?
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate has a molecular weight of 326.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate is sourced from PubChem (CID 98147186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).