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

C17H23NO6 — CID 53422332

IUPACbenzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C17H23NO6/c1-12(19)14(17-22-9-16(2,10-23-17)11-24-17)18-15(20)21-8-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20)
InChIKeyAHCRMALSISJSIP-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.40
Rot. Bonds5

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

benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (PubChem CID 53422332) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
PubChem CID53422332
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C17H23NO6/c1-12(19)14(17-22-9-16(2,10-23-17)11-24-17)18-15(20)21-8-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20)
InChIKeyAHCRMALSISJSIP-UHFFFAOYSA-N
XLogP1.40
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
CID 10788449
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
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (CID 53422332) is benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is CC(O)C(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2.
What is the InChIKey of benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The InChIKey is AHCRMALSISJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-12(19)14(17-22-9-16(2,10-23-17)11-24-17)18-15(20)21-8-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate has a molecular weight of 337.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 53422332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).