[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C25H28N2O4S — CID 55371333

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4S/c28-23(11-10-19-6-2-1-3-7-19)26-15-12-20(13-16-26)25(30)31-18-24(29)27-14-4-8-21(27)22-9-5-17-32-22/h1-3,5-7,9-11,17,20-21H,4,8,12-16,18H2/b11-10+
InChIKeyXCFVEFFMABKNLJ-ZHACJKMWSA-N
MW452.58 g/mol
LogP3.91
Rot. Bonds6

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

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 55371333) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID55371333
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4S/c28-23(11-10-19-6-2-1-3-7-19)26-15-12-20(13-16-26)25(30)31-18-24(29)27-14-4-8-21(27)22-9-5-17-32-22/h1-3,5-7,9-11,17,20-21H,4,8,12-16,18H2/b11-10+
InChIKeyXCFVEFFMABKNLJ-ZHACJKMWSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.91
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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Related Compounds

(E)-3-phenyl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71786847
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55371208
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55371263
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 7991950
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510457
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 55371333) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is O=C(OCC(=O)N1CCCC1c1cccs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is XCFVEFFMABKNLJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28N2O4S/c28-23(11-10-19-6-2-1-3-7-19)26-15-12-20(13-16-26)25(30)31-18-24(29)27-14-4-8-21(27)22-9-5-17-32-22/h1-3,5-7,9-11,17,20-21H,4,8,12-16,18H2/b11-10+.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55371333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).