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

C11H21NO4 — CID 59103762

IUPAC(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol
SMILESCC[C@H](O)[C@H](NC)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO4/c1-4-8(13)9(12-3)11-14-5-10(2,6-15-11)7-16-11/h8-9,12-13H,4-7H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeySIFBKBMHZVONBP-SAAXCQNUSA-N
MW231.29 g/mol
LogP0.08
Rot. Bonds4

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

(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol (PubChem CID 59103762) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol
PubChem CID59103762
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol
SMILESCC[C@H](O)[C@H](NC)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO4/c1-4-8(13)9(12-3)11-14-5-10(2,6-15-11)7-16-11/h8-9,12-13H,4-7H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeySIFBKBMHZVONBP-SAAXCQNUSA-N
XLogP0.08
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol?
The IUPAC name of (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol (CID 59103762) is (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol.
What is the SMILES notation for (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol?
The canonical SMILES for (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol is CC[C@H](O)[C@H](NC)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol?
The InChIKey is SIFBKBMHZVONBP-SAAXCQNUSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-8(13)9(12-3)11-14-5-10(2,6-15-11)7-16-11/h8-9,12-13H,4-7H2,1-3H3/t8-,9-,10?,11?/m0/s1.
What are the key properties of (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol?
(1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol has a molecular weight of 231.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(methylamino)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-ol is sourced from PubChem (CID 59103762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).