ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate

C18H22N2O4 — CID 24754757

IUPACethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c(C)cc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C18H22N2O4/c1-4-23-17(21)14-8-6-13(7-9-14)11-20-12(3)10-15(19)16(20)18(22)24-5-2/h6-10H,4-5,11,19H2,1-3H3
InChIKeyAEAVYQXVNNXWSG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate

ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate (PubChem CID 24754757) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate
PubChem CID24754757
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c(C)cc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C18H22N2O4/c1-4-23-17(21)14-8-6-13(7-9-14)11-20-12(3)10-15(19)16(20)18(22)24-5-2/h6-10H,4-5,11,19H2,1-3H3
InChIKeyAEAVYQXVNNXWSG-UHFFFAOYSA-N
XLogP2.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 82099457
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 4-aminobenzoate
CID 2337
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate
CID 39768207
ethyl 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzoate
CID 39768405
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-[(5-methyltetrazol-1-yl)methyl]benzoate
CID 90642861
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate (CID 24754757) is ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate is CCOC(=O)c1ccc(Cn2c(C)cc(N)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate?
The InChIKey is AEAVYQXVNNXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-23-17(21)14-8-6-13(7-9-14)11-20-12(3)10-15(19)16(20)18(22)24-5-2/h6-10H,4-5,11,19H2,1-3H3.
What are the key properties of ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate?
ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 24754757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).