6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C21H34F3NO5 — CID 155848514

IUPAC6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CC(N2CCC3OCCCC3(COCC3CCOCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33NO3.C2HF3O2/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16;3-2(4,5)1(6)7/h16-18H,1-15H2;(H,6,7)
InChIKeyFMCXPHNIGKUSOQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.49
Rot. Bonds5

About 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155848514) has the molecular formula C21H34F3NO5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155848514
Molecular FormulaC21H34F3NO5
Molecular Weight437.50 g/mol
Exact Mass437.24
IUPAC Name6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CC(N2CCC3OCCCC3(COCC3CCOCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33NO3.C2HF3O2/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16;3-2(4,5)1(6)7/h16-18H,1-15H2;(H,6,7)
InChIKeyFMCXPHNIGKUSOQ-UHFFFAOYSA-N
XLogP3.49
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155848514) is 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is C1CC(N2CCC3OCCCC3(COCC3CCOCC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FMCXPHNIGKUSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3.C2HF3O2/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16;3-2(4,5)1(6)7/h16-18H,1-15H2;(H,6,7).
What are the key properties of 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 437.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).