ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H26N2O4 — CID 2997825

IUPACethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)OC(C)C2)c1C
InChIInChI=1S/C17H26N2O4/c1-6-22-17(21)15-12(4)16(18-13(15)5)14(20)9-19-7-10(2)23-11(3)8-19/h10-11,18H,6-9H2,1-5H3
InChIKeyCATNEWIGGQHJFE-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.10
Rot. Bonds5

About ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2997825) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2997825
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)OC(C)C2)c1C
InChIInChI=1S/C17H26N2O4/c1-6-22-17(21)15-12(4)16(18-13(15)5)14(20)9-19-7-10(2)23-11(3)8-19/h10-11,18H,6-9H2,1-5H3
InChIKeyCATNEWIGGQHJFE-UHFFFAOYSA-N
XLogP2.10
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2997825) is ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)OC(C)C2)c1C.
What is the InChIKey of ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CATNEWIGGQHJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-6-22-17(21)15-12(4)16(18-13(15)5)14(20)9-19-7-10(2)23-11(3)8-19/h10-11,18H,6-9H2,1-5H3.
What are the key properties of ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2997825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).