ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate

C21H27N3O3 — CID 92709290

IUPACethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@H](c2ccc(C)cc2)n2cccc2)CC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)24-14-12-23(13-15-24)20(25)16-19(22-10-4-5-11-22)18-8-6-17(2)7-9-18/h4-11,19H,3,12-16H2,1-2H3/t19-/m1/s1
InChIKeyQSGIDYONZYFANA-LJQANCHMSA-N
MW369.47 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate

ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate (PubChem CID 92709290) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate
PubChem CID92709290
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@H](c2ccc(C)cc2)n2cccc2)CC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)24-14-12-23(13-15-24)20(25)16-19(22-10-4-5-11-22)18-8-6-17(2)7-9-18/h4-11,19H,3,12-16H2,1-2H3/t19-/m1/s1
InChIKeyQSGIDYONZYFANA-LJQANCHMSA-N
XLogP3.08
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate (CID 92709290) is ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@H](c2ccc(C)cc2)n2cccc2)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate?
The InChIKey is QSGIDYONZYFANA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-21(26)24-14-12-23(13-15-24)20(25)16-19(22-10-4-5-11-22)18-8-6-17(2)7-9-18/h4-11,19H,3,12-16H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 92709290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).