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

C11H21NO3 — CID 25193891

IUPAC(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC[C@H](C)[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-4-8(2)9(12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeyFWWWRHWNFQDIPU-SAAXCQNUSA-N
MW215.29 g/mol
LogP1.10
Rot. Bonds3

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

(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 25193891) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID25193891
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC[C@H](C)[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-4-8(2)9(12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeyFWWWRHWNFQDIPU-SAAXCQNUSA-N
XLogP1.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 25193891) is (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CC[C@H](C)[C@H](N)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is FWWWRHWNFQDIPU-SAAXCQNUSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-8(2)9(12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3/t8-,9-,10?,11?/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 215.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 25193891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).