(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

C12H23NO3 — CID 67391581

IUPAC(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(C)(C)C[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C12H23NO3/c1-10(2,3)5-9(13)12-14-6-11(4,7-15-12)8-16-12/h9H,5-8,13H2,1-4H3/t9-,11?,12?/m0/s1
InChIKeyPSVFZVJMCSLZEA-GCVQQVDUSA-N
MW229.32 g/mol
LogP1.49
Rot. Bonds2

About (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 67391581) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID67391581
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(C)(C)C[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C12H23NO3/c1-10(2,3)5-9(13)12-14-6-11(4,7-15-12)8-16-12/h9H,5-8,13H2,1-4H3/t9-,11?,12?/m0/s1
InChIKeyPSVFZVJMCSLZEA-GCVQQVDUSA-N
XLogP1.49
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 67391581) is (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CC(C)(C)C[C@H](N)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is PSVFZVJMCSLZEA-GCVQQVDUSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2,3)5-9(13)12-14-6-11(4,7-15-12)8-16-12/h9H,5-8,13H2,1-4H3/t9-,11?,12?/m0/s1.
What are the key properties of (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
(1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 229.32 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 67391581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).