4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid

C10H12F3NO4 — CID 167722156

IUPAC4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)C1CC2OCCC2N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)9(17)14-4-5(8(15)16)3-7-6(14)1-2-18-7/h5-7H,1-4H2,(H,15,16)
InChIKeyYGGUVFVNRFPMTB-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.64
Rot. Bonds1

About 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid

4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 167722156) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
PubChem CID167722156
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Name4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)C1CC2OCCC2N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)9(17)14-4-5(8(15)16)3-7-6(14)1-2-18-7/h5-7H,1-4H2,(H,15,16)
InChIKeyYGGUVFVNRFPMTB-UHFFFAOYSA-N
XLogP0.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid (CID 167722156) is 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid is O=C(O)C1CC2OCCC2N(C(=O)C(F)(F)F)C1.
What is the InChIKey of 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is YGGUVFVNRFPMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4/c11-10(12,13)9(17)14-4-5(8(15)16)3-7-6(14)1-2-18-7/h5-7H,1-4H2,(H,15,16).
What are the key properties of 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 267.20 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroacetyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 167722156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).