benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione

C40H38F4N4O9 — CID 158869059

IUPACbenzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione
SMILESCN(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.CN(CC(F)(F)CO)C(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C20H18F2N2O4.C12H15F2NO3.C8H5NO2/c1-23(19(27)28-11-14-7-3-2-4-8-14)12-20(21,22)13-24-17(25)15-9-5-6-10-16(15)18(24)26;1-15(8-12(13,14)9-16)11(17)18-7-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10H,11-13H2,1H3;2-6,16H,7-9H2,1H3;1-4H,(H,9,10,11)
InChIKeyJBPPKUGFQZZROU-UHFFFAOYSA-N
MW794.76 g/mol
LogP5.64
Rot. Bonds11

About benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione

benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione (PubChem CID 158869059) has the molecular formula C40H38F4N4O9 and a molecular weight of 794.76 g/mol. Its IUPAC name is benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione.

Molecular Properties

Compound Namebenzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione
PubChem CID158869059
Molecular FormulaC40H38F4N4O9
Molecular Weight794.76 g/mol
Exact Mass794.26
IUPAC Namebenzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione
SMILESCN(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.CN(CC(F)(F)CO)C(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C20H18F2N2O4.C12H15F2NO3.C8H5NO2/c1-23(19(27)28-11-14-7-3-2-4-8-14)12-20(21,22)13-24-17(25)15-9-5-6-10-16(15)18(24)26;1-15(8-12(13,14)9-16)11(17)18-7-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10H,11-13H2,1H3;2-6,16H,7-9H2,1H3;1-4H,(H,9,10,11)
InChIKeyJBPPKUGFQZZROU-UHFFFAOYSA-N
XLogP5.64
TPSA162.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.76
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione with MolForge

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Related Compounds

benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
CID 163554635
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
benzyl N-[2-(furan-2-yl)ethyl]-N-methylcarbamate
CID 110733313
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
CID 153066190
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione?
The IUPAC name of benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione (CID 158869059) is benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione.
What is the SMILES notation for benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione?
The canonical SMILES for benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione is CN(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.CN(CC(F)(F)CO)C(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione?
The InChIKey is JBPPKUGFQZZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4.C12H15F2NO3.C8H5NO2/c1-23(19(27)28-11-14-7-3-2-4-8-14)12-20(21,22)13-24-17(25)15-9-5-6-10-16(15)18(24)26;1-15(8-12(13,14)9-16)11(17)18-7-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10H,11-13H2,1H3;2-6,16H,7-9H2,1H3;1-4H,(H,9,10,11).
What are the key properties of benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione?
benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione has a molecular weight of 794.76 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-difluoro-3-hydroxypropyl)-N-methylcarbamate;benzyl N-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-N-methylcarbamate;isoindole-1,3-dione is sourced from PubChem (CID 158869059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).