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

C13H23NO6 — CID 90748909

IUPACtert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILES[2H][C@@H](O)[C@H]([15NH]C(=O)OC(C)(C)C)C12OCC(C)(CO1)CO2
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/i5D,14+1/t5-,9+,12?,13?/m1
InChIKeyBRQXNMWTCKDSEP-LFGSANLGSA-N
MW291.33 g/mol
LogP0.61
Rot. Bonds3

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

tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (PubChem CID 90748909) has the molecular formula C13H23NO6 and a molecular weight of 291.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
PubChem CID90748909
Molecular FormulaC13H23NO6
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILES[2H][C@@H](O)[C@H]([15NH]C(=O)OC(C)(C)C)C12OCC(C)(CO1)CO2
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/i5D,14+1/t5-,9+,12?,13?/m1
InChIKeyBRQXNMWTCKDSEP-LFGSANLGSA-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 ≤ 500291.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-deuterio-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,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (CID 90748909) is tert-butyl N-[(1S,2R)-2-deuterio-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,2R)-2-deuterio-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,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is [2H][C@@H](O)[C@H]([15NH]C(=O)OC(C)(C)C)C12OCC(C)(CO1)CO2.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The InChIKey is BRQXNMWTCKDSEP-LFGSANLGSA-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/i5D,14+1/t5-,9+,12?,13?/m1.
What are the key properties of tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
tert-butyl N-[(1S,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate has a molecular weight of 291.33 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,2R)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is sourced from PubChem (CID 90748909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).