(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C18H24F3NO4 — CID 155831655

IUPAC(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO2.C2HF3O2/c1-18-13-16-8-10-19-15(16)7-9-17(12-16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyIIGJVYKMKMMYKW-RCPFAERMSA-N
MW375.39 g/mol
LogP2.95
Rot. Bonds4

About (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155831655) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155831655
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Name(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO2.C2HF3O2/c1-18-13-16-8-10-19-15(16)7-9-17(12-16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyIIGJVYKMKMMYKW-RCPFAERMSA-N
XLogP2.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155831655) is (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is IIGJVYKMKMMYKW-RCPFAERMSA-N. The full InChI is InChI=1S/C16H23NO2.C2HF3O2/c1-18-13-16-8-10-19-15(16)7-9-17(12-16)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-benzyl-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).