ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid

C12H13F3N2O4 — CID 175875728

IUPACethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc2c(cn1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O2.C2HF3O2/c1-2-14-10(13)9-3-7-4-11-5-8(7)6-12-9;3-2(4,5)1(6)7/h3,6,11H,2,4-5H2,1H3;(H,6,7)
InChIKeyLNJINJFMWIPWBY-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.49
Rot. Bonds2

About ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175875728) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175875728
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Nameethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc2c(cn1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O2.C2HF3O2/c1-2-14-10(13)9-3-7-4-11-5-8(7)6-12-9;3-2(4,5)1(6)7/h3,6,11H,2,4-5H2,1H3;(H,6,7)
InChIKeyLNJINJFMWIPWBY-UHFFFAOYSA-N
XLogP1.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate
CID 101268989
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 2-(trifluoromethyl)-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 131699523
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate
CID 142619963
ethyl 1-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indole-3-carboxylate
CID 83983597
ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 175774897
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid (CID 175875728) is ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc2c(cn1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LNJINJFMWIPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C2HF3O2/c1-2-14-10(13)9-3-7-4-11-5-8(7)6-12-9;3-2(4,5)1(6)7/h3,6,11H,2,4-5H2,1H3;(H,6,7).
What are the key properties of ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 306.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).