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

C9H17NO4 — CID 130731468

IUPAC(1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
SMILESCC(O)[C@@H](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/t6?,7-,8?,9?/m1/s1
InChIKeyZVXUVJXJJCJKKP-LDIRUYLGSA-N
MW203.24 g/mol
LogP-0.57
Rot. Bonds2

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

(1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol (PubChem CID 130731468) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol.

Molecular Properties

Compound Name(1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
PubChem CID130731468
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
SMILESCC(O)[C@@H](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/t6?,7-,8?,9?/m1/s1
InChIKeyZVXUVJXJJCJKKP-LDIRUYLGSA-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 (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The IUPAC name of (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol (CID 130731468) is (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol.
What is the SMILES notation for (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The canonical SMILES for (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol is CC(O)[C@@H](N)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
The InChIKey is ZVXUVJXJJCJKKP-LDIRUYLGSA-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/t6?,7-,8?,9?/m1/s1.
What are the key properties of (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol?
(1R)-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 (1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol is sourced from PubChem (CID 130731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).