benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate

C21H18N2O5 — CID 12943985

IUPACbenzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate
SMILESO=C(NOC1CC=CC1N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O5/c24-19-15-9-4-5-10-16(15)20(25)23(19)17-11-6-12-18(17)28-22-21(26)27-13-14-7-2-1-3-8-14/h1-11,17-18H,12-13H2,(H,22,26)
InChIKeyRWGAQOXHOHROMA-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.84
Rot. Bonds5

About benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate

benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate (PubChem CID 12943985) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate
PubChem CID12943985
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namebenzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate
SMILESO=C(NOC1CC=CC1N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O5/c24-19-15-9-4-5-10-16(15)20(25)23(19)17-11-6-12-18(17)28-22-21(26)27-13-14-7-2-1-3-8-14/h1-11,17-18H,12-13H2,(H,22,26)
InChIKeyRWGAQOXHOHROMA-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
CID 13319660
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[2-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxoisoindol-2-yl)cyclopentyl]carbamate
CID 142544416
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
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
benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 167725622
(1R,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 165466319
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate?
The IUPAC name of benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate (CID 12943985) is benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate.
What is the SMILES notation for benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate?
The canonical SMILES for benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate is O=C(NOC1CC=CC1N1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate?
The InChIKey is RWGAQOXHOHROMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19-15-9-4-5-10-16(15)20(25)23(19)17-11-6-12-18(17)28-22-21(26)27-13-14-7-2-1-3-8-14/h1-11,17-18H,12-13H2,(H,22,26).
What are the key properties of benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate?
benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate has a molecular weight of 378.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl]oxycarbamate is sourced from PubChem (CID 12943985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).