ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H20N2O4 — CID 170883304

IUPACethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC(N)C(=O)OC)c1C
InChIInChI=1S/C13H20N2O4/c1-5-19-13(17)11-7(2)9(8(3)15-11)6-10(14)12(16)18-4/h10,15H,5-6,14H2,1-4H3
InChIKeyRNAPNGSXLAJWFO-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.85
Rot. Bonds5

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

ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170883304) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170883304
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC(N)C(=O)OC)c1C
InChIInChI=1S/C13H20N2O4/c1-5-19-13(17)11-7(2)9(8(3)15-11)6-10(14)12(16)18-4/h10,15H,5-6,14H2,1-4H3
InChIKeyRNAPNGSXLAJWFO-UHFFFAOYSA-N
XLogP0.85
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 15320684
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
(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-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170883304) is ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CC(N)C(=O)OC)c1C.
What is the InChIKey of ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RNAPNGSXLAJWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-19-13(17)11-7(2)9(8(3)15-11)6-10(14)12(16)18-4/h10,15H,5-6,14H2,1-4H3.
What are the key properties of ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170883304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).