ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C10H14F3NO5 — CID 133062014

IUPACethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O2/c1-2-12-8(11)6-3-4-9-5-7(6)10;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3;(H,6,7)
InChIKeyOZGFXDLDZWJQEI-UHFFFAOYSA-N
MW285.22 g/mol
LogP0.36
Rot. Bonds2

About ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid

ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 133062014) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID133062014
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Nameethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O2/c1-2-12-8(11)6-3-4-9-5-7(6)10;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3;(H,6,7)
InChIKeyOZGFXDLDZWJQEI-UHFFFAOYSA-N
XLogP0.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 133062014) is ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1CCNCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OZGFXDLDZWJQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.C2HF3O2/c1-2-12-8(11)6-3-4-9-5-7(6)10;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3;(H,6,7).
What are the key properties of ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 285.22 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxopiperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 133062014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).