ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate

C21H22FNO3S — CID 2338616

IUPACethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C21H22FNO3S/c1-2-26-21(25)16-7-10-23(11-8-16)20(24)19(17-9-12-27-14-17)13-15-3-5-18(22)6-4-15/h3-6,9,12-14,16H,2,7-8,10-11H2,1H3/b19-13+
InChIKeyPXVVOBFZCVYVRN-CPNJWEJPSA-N
MW387.48 g/mol
LogP4.23
Rot. Bonds5

About ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 2338616) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID2338616
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Nameethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C21H22FNO3S/c1-2-26-21(25)16-7-10-23(11-8-16)20(24)19(17-9-12-27-14-17)13-15-3-5-18(22)6-4-15/h3-6,9,12-14,16H,2,7-8,10-11H2,1H3/b19-13+
InChIKeyPXVVOBFZCVYVRN-CPNJWEJPSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate (CID 2338616) is ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is PXVVOBFZCVYVRN-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-2-26-21(25)16-7-10-23(11-8-16)20(24)19(17-9-12-27-14-17)13-15-3-5-18(22)6-4-15/h3-6,9,12-14,16H,2,7-8,10-11H2,1H3/b19-13+.
What are the key properties of ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2338616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).