ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate

C10H14Cl3NO3 — CID 879755

IUPACethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C10H14Cl3NO3/c1-2-17-8(15)7-3-5-14(6-4-7)9(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeySIPGAIDTJLMEKV-UHFFFAOYSA-N
MW302.59 g/mol
LogP2.16
Rot. Bonds2

About ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate

ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate (PubChem CID 879755) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate
PubChem CID879755
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Nameethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C10H14Cl3NO3/c1-2-17-8(15)7-3-5-14(6-4-7)9(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeySIPGAIDTJLMEKV-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate (CID 879755) is ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate?
The InChIKey is SIPGAIDTJLMEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-2-17-8(15)7-3-5-14(6-4-7)9(16)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate?
ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate has a molecular weight of 302.59 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 879755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).