ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C17H21NO3 — CID 802440

IUPACethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)15-10-12-18(13-11-15)16(19)9-8-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/b9-8+
InChIKeyOEUJMRYZHGVHKO-CMDGGOBGSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds4

About ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 802440) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID802440
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)15-10-12-18(13-11-15)16(19)9-8-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/b9-8+
InChIKeyOEUJMRYZHGVHKO-CMDGGOBGSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 802440) is ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is OEUJMRYZHGVHKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-17(20)15-10-12-18(13-11-15)16(19)9-8-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/b9-8+.
What are the key properties of ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 802440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).