benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate

C25H26N2O7 — CID 100944909

IUPACbenzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESC[C@@H]([C@H](NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H26N2O7/c1-16(27-21(28)18-10-6-7-11-19(18)22(27)29)20(25-32-13-24(2,14-33-25)15-34-25)26-23(30)31-12-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,26,30)/t16-,20-,24?,25?/m0/s1
InChIKeyMHXOBPOIQDAPBK-ZXBPBSCESA-N
MW466.49 g/mol
LogP2.70
Rot. Bonds6

About benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate

benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (PubChem CID 100944909) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
PubChem CID100944909
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Namebenzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESC[C@@H]([C@H](NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H26N2O7/c1-16(27-21(28)18-10-6-7-11-19(18)22(27)29)20(25-32-13-24(2,14-33-25)15-34-25)26-23(30)31-12-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,26,30)/t16-,20-,24?,25?/m0/s1
InChIKeyMHXOBPOIQDAPBK-ZXBPBSCESA-N
XLogP2.70
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 53422332
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
CID 67298262
benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
CID 10788449
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
CID 50876974
trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
CID 10550746
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
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-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (CID 100944909) is benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is C[C@@H]([C@H](NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The InChIKey is MHXOBPOIQDAPBK-ZXBPBSCESA-N. The full InChI is InChI=1S/C25H26N2O7/c1-16(27-21(28)18-10-6-7-11-19(18)22(27)29)20(25-32-13-24(2,14-33-25)15-34-25)26-23(30)31-12-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,26,30)/t16-,20-,24?,25?/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate has a molecular weight of 466.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 100944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).