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

C10H19NO3 — CID 25191157

IUPAC(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC(C)[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-7(2)8(11)10-12-4-9(3,5-13-10)6-14-10/h7-8H,4-6,11H2,1-3H3/t8-,9?,10?/m0/s1
InChIKeyIEGZUNWSHVYLCN-IDKOKCKLSA-N
MW201.27 g/mol
LogP0.71
Rot. Bonds2

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

(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 25191157) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID25191157
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC(C)[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-7(2)8(11)10-12-4-9(3,5-13-10)6-14-10/h7-8H,4-6,11H2,1-3H3/t8-,9?,10?/m0/s1
InChIKeyIEGZUNWSHVYLCN-IDKOKCKLSA-N
XLogP0.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 25191157) is (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is CC(C)[C@H](N)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is IEGZUNWSHVYLCN-IDKOKCKLSA-N. The full InChI is InChI=1S/C10H19NO3/c1-7(2)8(11)10-12-4-9(3,5-13-10)6-14-10/h7-8H,4-6,11H2,1-3H3/t8-,9?,10?/m0/s1.
What are the key properties of (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine has a molecular weight of 201.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 25191157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).