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

C22H24N4O5 — CID 10788449

IUPACbenzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
SMILESCC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H](N=[N+]=[N-])c3ccccc3)(OC1)OC2
InChIInChI=1S/C22H24N4O5/c1-21-13-29-22(30-14-21,31-15-21)19(18(25-26-23)17-10-6-3-7-11-17)24-20(27)28-12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,24,27)/t18-,19-,21?,22?/m0/s1
InChIKeyGGHRRMKKWWIZLK-CDNGDFIJSA-N
MW424.46 g/mol
LogP4.07
Rot. Bonds7

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

benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate (PubChem CID 10788449) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
PubChem CID10788449
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namebenzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
SMILESCC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H](N=[N+]=[N-])c3ccccc3)(OC1)OC2
InChIInChI=1S/C22H24N4O5/c1-21-13-29-22(30-14-21,31-15-21)19(18(25-26-23)17-10-6-3-7-11-17)24-20(27)28-12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,24,27)/t18-,19-,21?,22?/m0/s1
InChIKeyGGHRRMKKWWIZLK-CDNGDFIJSA-N
XLogP4.07
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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-[(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
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
CID 67298262
[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
CID 71762421
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
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-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate (CID 10788449) is benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate is CC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H](N=[N+]=[N-])c3ccccc3)(OC1)OC2.
What is the InChIKey of benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate?
The InChIKey is GGHRRMKKWWIZLK-CDNGDFIJSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-21-13-29-22(30-14-21,31-15-21)19(18(25-26-23)17-10-6-3-7-11-17)24-20(27)28-12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,24,27)/t18-,19-,21?,22?/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate?
benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 10788449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).