(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol

C9H17NO4 — CID 59103851

IUPAC(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol
SMILESCN[C@@H](CO)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO4/c1-8-4-12-9(13-5-8,14-6-8)7(3-11)10-2/h7,10-11H,3-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyXJWHVFKITCKTIN-UEJVZZJDSA-N
MW203.24 g/mol
LogP-0.70
Rot. Bonds3

About (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol

(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol (PubChem CID 59103851) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol
PubChem CID59103851
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol
SMILESCN[C@@H](CO)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO4/c1-8-4-12-9(13-5-8,14-6-8)7(3-11)10-2/h7,10-11H,3-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyXJWHVFKITCKTIN-UEJVZZJDSA-N
XLogP-0.70
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol?
The IUPAC name of (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol (CID 59103851) is (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol.
What is the SMILES notation for (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol?
The canonical SMILES for (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol is CN[C@@H](CO)C12OCC(C)(CO1)CO2.
What is the InChIKey of (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol?
The InChIKey is XJWHVFKITCKTIN-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H17NO4/c1-8-4-12-9(13-5-8,14-6-8)7(3-11)10-2/h7,10-11H,3-6H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol?
(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol has a molecular weight of 203.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol is sourced from PubChem (CID 59103851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).