ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H30N2O4 — CID 8805585

IUPACethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2cc(C)ccc2OC)c1C
InChIInChI=1S/C22H30N2O4/c1-8-28-22(26)19-14(3)20(23-15(19)4)21(25)16(5)24(6)12-17-11-13(2)9-10-18(17)27-7/h9-11,16,23H,8,12H2,1-7H3/t16-/m0/s1
InChIKeyPOGNXYRCZZOJON-INIZCTEOSA-N
MW386.49 g/mol
LogP3.83
Rot. Bonds8

About ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8805585) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8805585
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2cc(C)ccc2OC)c1C
InChIInChI=1S/C22H30N2O4/c1-8-28-22(26)19-14(3)20(23-15(19)4)21(25)16(5)24(6)12-17-11-13(2)9-10-18(17)27-7/h9-11,16,23H,8,12H2,1-7H3/t16-/m0/s1
InChIKeyPOGNXYRCZZOJON-INIZCTEOSA-N
XLogP3.83
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46801626
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
ethyl 5-[(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9357121
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8802720
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805912

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8805585) is ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2cc(C)ccc2OC)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is POGNXYRCZZOJON-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-8-28-22(26)19-14(3)20(23-15(19)4)21(25)16(5)24(6)12-17-11-13(2)9-10-18(17)27-7/h9-11,16,23H,8,12H2,1-7H3/t16-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8805585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).