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

C18H28N2O4 — CID 25437052

IUPACethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C18H28N2O4/c1-7-23-18(22)15-12(4)16(19-13(15)5)17(21)14(6)20-8-10(2)24-11(3)9-20/h10-11,14,19H,7-9H2,1-6H3/t10-,11-,14-/m0/s1
InChIKeyOISWFDYZNFXIFL-MJVIPROJSA-N
MW336.43 g/mol
LogP2.49
Rot. Bonds5

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

ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 25437052) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID25437052
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C18H28N2O4/c1-7-23-18(22)15-12(4)16(19-13(15)5)17(21)14(6)20-8-10(2)24-11(3)9-20/h10-11,14,19H,7-9H2,1-6H3/t10-,11-,14-/m0/s1
InChIKeyOISWFDYZNFXIFL-MJVIPROJSA-N
XLogP2.49
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
methyl 5-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56524538
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methylmorpholin-4-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 26011276
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840
ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 18136609
ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 43065815
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 51887065
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 25437052) is ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OISWFDYZNFXIFL-MJVIPROJSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-7-23-18(22)15-12(4)16(19-13(15)5)17(21)14(6)20-8-10(2)24-11(3)9-20/h10-11,14,19H,7-9H2,1-6H3/t10-,11-,14-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).