ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate

C17H26N2O4 — CID 53008707

IUPACethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCOCC2)n(C)c1C
InChIInChI=1S/C17H26N2O4/c1-5-23-17(21)16-12(2)14(18(4)13(16)3)6-7-15(20)19-8-10-22-11-9-19/h5-11H2,1-4H3
InChIKeyKWCGKQOCZVVELV-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.61
Rot. Bonds5

About ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate (PubChem CID 53008707) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate
PubChem CID53008707
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCOCC2)n(C)c1C
InChIInChI=1S/C17H26N2O4/c1-5-23-17(21)16-12(2)14(18(4)13(16)3)6-7-15(20)19-8-10-22-11-9-19/h5-11H2,1-4H3
InChIKeyKWCGKQOCZVVELV-UHFFFAOYSA-N
XLogP1.61
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate (CID 53008707) is ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)N2CCOCC2)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate?
The InChIKey is KWCGKQOCZVVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-23-17(21)16-12(2)14(18(4)13(16)3)6-7-15(20)19-8-10-22-11-9-19/h5-11H2,1-4H3.
What are the key properties of ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)pyrrole-3-carboxylate is sourced from PubChem (CID 53008707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).