ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H16N2O3 — CID 170473946

IUPACethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C#CCC(N)=O)c1C
InChIInChI=1S/C13H16N2O3/c1-4-18-13(17)12-8(2)10(9(3)15-12)6-5-7-11(14)16/h15H,4,7H2,1-3H3,(H2,14,16)
InChIKeyUDHITURABCWOGH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.04
Rot. Bonds3

About ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170473946) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170473946
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C#CCC(N)=O)c1C
InChIInChI=1S/C13H16N2O3/c1-4-18-13(17)12-8(2)10(9(3)15-12)6-5-7-11(14)16/h15H,4,7H2,1-3H3,(H2,14,16)
InChIKeyUDHITURABCWOGH-UHFFFAOYSA-N
XLogP1.04
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170472155
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170461648
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170473946) is ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C#CCC(N)=O)c1C.
What is the InChIKey of ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UDHITURABCWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-18-13(17)12-8(2)10(9(3)15-12)6-5-7-11(14)16/h15H,4,7H2,1-3H3,(H2,14,16).
What are the key properties of ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170473946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).