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

C17H28F3NO4 — CID 155853537

IUPAC6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C2HF3O2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)
InChIKeySEJQUYGDLGQFIV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.94
Rot. Bonds5

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

6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155853537) has the molecular formula C17H28F3NO4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155853537
Molecular FormulaC17H28F3NO4
Molecular Weight367.41 g/mol
Exact Mass367.20
IUPAC Name6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C2HF3O2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)
InChIKeySEJQUYGDLGQFIV-UHFFFAOYSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-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-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155853537) is 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC12CCCOC1CCN(CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SEJQUYGDLGQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.C2HF3O2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7).
What are the key properties of 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 367.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).