ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

C19H22ClNO5 — CID 55319408

IUPACethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClNO5/c1-2-25-19(24)15-9-11-21(12-10-15)17(22)13-26-18(23)8-5-14-3-6-16(20)7-4-14/h3-8,15H,2,9-13H2,1H3/b8-5+
InChIKeyQFCLMJQQDAKJAJ-VMPITWQZSA-N
MW379.84 g/mol
LogP2.70
Rot. Bonds6

About ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 55319408) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID55319408
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Nameethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClNO5/c1-2-25-19(24)15-9-11-21(12-10-15)17(22)13-26-18(23)8-5-14-3-6-16(20)7-4-14/h3-8,15H,2,9-13H2,1H3/b8-5+
InChIKeyQFCLMJQQDAKJAJ-VMPITWQZSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 55319408) is ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is QFCLMJQQDAKJAJ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-2-25-19(24)15-9-11-21(12-10-15)17(22)13-26-18(23)8-5-14-3-6-16(20)7-4-14/h3-8,15H,2,9-13H2,1H3/b8-5+.
What are the key properties of ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55319408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).