ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate

C13H18N2O4 — CID 47437604

IUPACethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C13H18N2O4/c1-4-19-12(17)5-6-14-13(18)11-7-10(9(2)16)8-15(11)3/h7-8H,4-6H2,1-3H3,(H,14,18)
InChIKeyQHPQHUFRPUBOBZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds6

About ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate

ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 47437604) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
PubChem CID47437604
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C13H18N2O4/c1-4-19-12(17)5-6-14-13(18)11-7-10(9(2)16)8-15(11)3/h7-8H,4-6H2,1-3H3,(H,14,18)
InChIKeyQHPQHUFRPUBOBZ-UHFFFAOYSA-N
XLogP0.91
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
4-acetyl-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
CID 119430794
4-acetyl-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65109852
4-acetyl-N-[3-(2-hydroxyethoxy)propyl]-1-methylpyrrole-2-carboxamide
CID 103993134
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
4-acetyl-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 86915188
4-acetyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 119391773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate (CID 47437604) is ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(C(C)=O)cn1C.
What is the InChIKey of ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is QHPQHUFRPUBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-12(17)5-6-14-13(18)11-7-10(9(2)16)8-15(11)3/h7-8H,4-6H2,1-3H3,(H,14,18).
What are the key properties of ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 266.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 47437604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).