ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate

C12H17F3N2O3 — CID 131691981

IUPACethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate
SMILESCCOC(=O)C12CCN(C(=O)C(F)(F)F)CC1CNC2
InChIInChI=1S/C12H17F3N2O3/c1-2-20-10(19)11-3-4-17(9(18)12(13,14)15)6-8(11)5-16-7-11/h8,16H,2-7H2,1H3
InChIKeyLMZOQAKEPYFSPK-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.55
Rot. Bonds2

About ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate

ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate (PubChem CID 131691981) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate
PubChem CID131691981
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate
SMILESCCOC(=O)C12CCN(C(=O)C(F)(F)F)CC1CNC2
InChIInChI=1S/C12H17F3N2O3/c1-2-20-10(19)11-3-4-17(9(18)12(13,14)15)6-8(11)5-16-7-11/h8,16H,2-7H2,1H3
InChIKeyLMZOQAKEPYFSPK-UHFFFAOYSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate (CID 131691981) is ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate is CCOC(=O)C12CCN(C(=O)C(F)(F)F)CC1CNC2.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate?
The InChIKey is LMZOQAKEPYFSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-2-20-10(19)11-3-4-17(9(18)12(13,14)15)6-8(11)5-16-7-11/h8,16H,2-7H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate?
ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-7a-carboxylate is sourced from PubChem (CID 131691981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).