tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate

C13H23NO6 — CID 10517523

IUPACtert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILESCC12COC([C@H](CO)NC(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C13H23NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h9,15H,5-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1
InChIKeyBRQXNMWTCKDSEP-ALXWSUNGSA-N
MW289.33 g/mol
LogP0.61
Rot. Bonds3

About tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (PubChem CID 10517523) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
PubChem CID10517523
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILESCC12COC([C@H](CO)NC(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C13H23NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h9,15H,5-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1
InChIKeyBRQXNMWTCKDSEP-ALXWSUNGSA-N
XLogP0.61
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 10585827
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 11207068
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
tert-butyl N-[(1S)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 58618389
(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol
CID 59103851
tert-butyl N-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 60119096
tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 60119099
tert-butyl N-[(1R)-2-iodo-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 60119108
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 90748909
ethane;ethyl N-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]carbamate
CID 141811532
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane
CID 162095154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (CID 10517523) is tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is CC12COC([C@H](CO)NC(=O)OC(C)(C)C)(OC1)OC2.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The InChIKey is BRQXNMWTCKDSEP-ALXWSUNGSA-N. The full InChI is InChI=1S/C13H23NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h9,15H,5-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is sourced from PubChem (CID 10517523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).