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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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).