1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol

C9H17NO4 — CID 22182445

IUPAC1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
SMILESCC(O)C(N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO4/c1-6(11)7(10)9-12-3-8(2,4-13-9)5-14-9/h6-7,11H,3-5,10H2,1-2H3
InChIKeyZVXUVJXJJCJKKP-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.57
Rot. Bonds2

About 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol

1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol (PubChem CID 22182445) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
PubChem CID22182445
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
SMILESCC(O)C(N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO4/c1-6(11)7(10)9-12-3-8(2,4-13-9)5-14-9/h6-7,11H,3-5,10H2,1-2H3
InChIKeyZVXUVJXJJCJKKP-UHFFFAOYSA-N
XLogP-0.57
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The IUPAC name of 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol (CID 22182445) is 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol.
What is the SMILES notation for 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The canonical SMILES for 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol is CC(O)C(N)C12OCC(C)(CO1)CO2.
What is the InChIKey of 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The InChIKey is ZVXUVJXJJCJKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(11)7(10)9-12-3-8(2,4-13-9)5-14-9/h6-7,11H,3-5,10H2,1-2H3.
What are the key properties of 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol has a molecular weight of 203.24 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol is sourced from PubChem (CID 22182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).