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

C17H23NO6 — CID 57375616

IUPACbenzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESC[C@@H](O)[C@H](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)/t12-,14+,16?,17?/m1/s1
InChIKeyAHCRMALSISJSIP-GCAGUQRRSA-N
MW337.37 g/mol
LogP1.40
Rot. Bonds5

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

benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (PubChem CID 57375616) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
PubChem CID57375616
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESC[C@@H](O)[C@H](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)/t12-,14+,16?,17?/m1/s1
InChIKeyAHCRMALSISJSIP-GCAGUQRRSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (CID 57375616) is benzyl N-[(1S,2R)-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-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2.
What is the InChIKey of benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
The InChIKey is AHCRMALSISJSIP-GCAGUQRRSA-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)/t12-,14+,16?,17?/m1/s1.
What are the key properties of benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?
benzyl N-[(1S,2R)-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-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 57375616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).