ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate

C11H18N2O3 — CID 11172172

IUPACethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(N)C(=O)N(CC(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)8-6-13(5-7(2)3)10(14)9(8)12/h7H,4-6,12H2,1-3H3
InChIKeyIHBBJRFMJPEDJD-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.26
Rot. Bonds4

About ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 11172172) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID11172172
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(N)C(=O)N(CC(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)8-6-13(5-7(2)3)10(14)9(8)12/h7H,4-6,12H2,1-3H3
InChIKeyIHBBJRFMJPEDJD-UHFFFAOYSA-N
XLogP0.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102340354
ethyl 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylate
CID 39733378
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 54690070
ethyl 4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 142565074
ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 39354218
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686
ethyl 3,5-dioxo-1,2,6,7-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 71682289
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 2-amino-3-(2-methylpropoxy)cyclopentene-1-carboxylate
CID 139604554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 11172172) is ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(N)C(=O)N(CC(C)C)C1.
What is the InChIKey of ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IHBBJRFMJPEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-16-11(15)8-6-13(5-7(2)3)10(14)9(8)12/h7H,4-6,12H2,1-3H3.
What are the key properties of ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 11172172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).