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

C16H26F3NO4 — CID 155833627

IUPAC6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25NO2.C2HF3O2/c1-16-11-14-6-2-8-17-13(14)5-7-15(10-14)9-12-3-4-12;3-2(4,5)1(6)7/h12-13H,2-11H2,1H3;(H,6,7)
InChIKeyZOSLFZOHNUHHJT-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.55
Rot. Bonds4

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

6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155833627) has the molecular formula C16H26F3NO4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155833627
Molecular FormulaC16H26F3NO4
Molecular Weight353.38 g/mol
Exact Mass353.18
IUPAC Name6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25NO2.C2HF3O2/c1-16-11-14-6-2-8-17-13(14)5-7-15(10-14)9-12-3-4-12;3-2(4,5)1(6)7/h12-13H,2-11H2,1H3;(H,6,7)
InChIKeyZOSLFZOHNUHHJT-UHFFFAOYSA-N
XLogP2.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(cyclopropylmethyl)-4a-(methoxymethyl)-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-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155833627) is 6-(cyclopropylmethyl)-4a-(methoxymethyl)-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-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ZOSLFZOHNUHHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2.C2HF3O2/c1-16-11-14-6-2-8-17-13(14)5-7-15(10-14)9-12-3-4-12;3-2(4,5)1(6)7/h12-13H,2-11H2,1H3;(H,6,7).
What are the key properties of 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 353.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).