ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate

C21H24N2O4 — CID 3243620

IUPACethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O4/c1-2-27-21(26)17-10-6-13-23(14-17)19(24)15-22-12-7-11-18(22)20(25)16-8-4-3-5-9-16/h3-5,7-9,11-12,17H,2,6,10,13-15H2,1H3
InChIKeyLOHCDRGRUVWSLV-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.52
Rot. Bonds6

About ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 3243620) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID3243620
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O4/c1-2-27-21(26)17-10-6-13-23(14-17)19(24)15-22-12-7-11-18(22)20(25)16-8-4-3-5-9-16/h3-5,7-9,11-12,17H,2,6,10,13-15H2,1H3
InChIKeyLOHCDRGRUVWSLV-UHFFFAOYSA-N
XLogP2.52
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate (CID 3243620) is ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2cccc2C(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is LOHCDRGRUVWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-27-21(26)17-10-6-13-23(14-17)19(24)15-22-12-7-11-18(22)20(25)16-8-4-3-5-9-16/h3-5,7-9,11-12,17H,2,6,10,13-15H2,1H3.
What are the key properties of ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-benzoylpyrrol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 3243620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).