ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate

C19H30N2O3 — CID 53090669

IUPACethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)n(CC)c1C
InChIInChI=1S/C19H30N2O3/c1-5-21-15(4)18(19(23)24-6-2)14(3)16(21)10-11-17(22)20-12-8-7-9-13-20/h5-13H2,1-4H3
InChIKeyLPMDNFGBZHMDNG-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.25
Rot. Bonds6

About ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate

ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate (PubChem CID 53090669) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate
PubChem CID53090669
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nameethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)n(CC)c1C
InChIInChI=1S/C19H30N2O3/c1-5-21-15(4)18(19(23)24-6-2)14(3)16(21)10-11-17(22)20-12-8-7-9-13-20/h5-13H2,1-4H3
InChIKeyLPMDNFGBZHMDNG-UHFFFAOYSA-N
XLogP3.25
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate (CID 53090669) is ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate?
The InChIKey is LPMDNFGBZHMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-5-21-15(4)18(19(23)24-6-2)14(3)16(21)10-11-17(22)20-12-8-7-9-13-20/h5-13H2,1-4H3.
What are the key properties of ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate?
ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate is sourced from PubChem (CID 53090669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).