(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Igfuiyqobilndl-uhfffaoysa-
CID 21608533
1-Amino-1-(4-methyl-2,6,7-trioxa-bicyclo[2.2.2]oct-1-yl)-propan-2-ol
CID 22182445
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
(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol
CID 59103762
(1S,2R)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol
CID 59103832
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
tert-butyl N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 10517523
tert-Butyl [2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 21020496
tert-butyl N-[(1S)-2-deuterio-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 102303583
2-[(2,2-Dimethyl-1,3-dioxan-5-yl)amino]-3-methoxypropan-1-ol
CID 106187901
2-[(2,2-Dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol
CID 106658817
2-[(2,2-Dimethyl-1,3-dioxan-5-yl)amino]-2-methylpropane-1,3-diol
CID 106658940

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).