ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C11H13F3N2O5 — CID 159583288

IUPACethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1noc2c1CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O3.C2HF3O2/c1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;3-2(4,5)1(6)7/h10H,2-5H2,1H3;(H,6,7)
InChIKeyMJHFDSBABRPOEQ-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.13
Rot. Bonds2

About ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159583288) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159583288
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Nameethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1noc2c1CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O3.C2HF3O2/c1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;3-2(4,5)1(6)7/h10H,2-5H2,1H3;(H,6,7)
InChIKeyMJHFDSBABRPOEQ-UHFFFAOYSA-N
XLogP1.13
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 159583288) is ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1noc2c1CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MJHFDSBABRPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C2HF3O2/c1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;3-2(4,5)1(6)7/h10H,2-5H2,1H3;(H,6,7).
What are the key properties of ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 310.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159583288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).