ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H30N2O4 — CID 8515426

IUPACethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc(OCC)cc2)c1C
InChIInChI=1S/C22H30N2O4/c1-7-27-18-11-9-17(10-12-18)13-24(6)16(5)21(25)20-14(3)19(15(4)23-20)22(26)28-8-2/h9-12,16,23H,7-8,13H2,1-6H3/t16-/m1/s1
InChIKeyFAGPPSDCLZGREQ-MRXNPFEDSA-N
MW386.49 g/mol
LogP3.91
Rot. Bonds9

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

ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8515426) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8515426
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc(OCC)cc2)c1C
InChIInChI=1S/C22H30N2O4/c1-7-27-18-11-9-17(10-12-18)13-24(6)16(5)21(25)20-14(3)19(15(4)23-20)22(26)28-8-2/h9-12,16,23H,7-8,13H2,1-6H3/t16-/m1/s1
InChIKeyFAGPPSDCLZGREQ-MRXNPFEDSA-N
XLogP3.91
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl 5-[(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9357121
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-1-one
CID 55571473
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8802720
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34978616
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
methyl 5-[(2S)-2-[(3-carbamoylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95153135

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8515426) is ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2ccc(OCC)cc2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FAGPPSDCLZGREQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-7-27-18-11-9-17(10-12-18)13-24(6)16(5)21(25)20-14(3)19(15(4)23-20)22(26)28-8-2/h9-12,16,23H,7-8,13H2,1-6H3/t16-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8515426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).