ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H25FN2O4 — CID 42679971

IUPACethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C21H25FN2O4/c1-7-28-21(27)18-12(2)17(13(3)23(18)5)19(25)14(4)24(6)20(26)15-8-10-16(22)11-9-15/h8-11,14H,7H2,1-6H3
InChIKeyLNQOBFSELNVYPX-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.30
Rot. Bonds6

About ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42679971) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42679971
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Nameethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C21H25FN2O4/c1-7-28-21(27)18-12(2)17(13(3)23(18)5)19(25)14(4)24(6)20(26)15-8-10-16(22)11-9-15/h8-11,14H,7H2,1-6H3
InChIKeyLNQOBFSELNVYPX-UHFFFAOYSA-N
XLogP3.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[(4-methoxybenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666667
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
ethyl 4-[2-[cyclobutanecarbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679975
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
methyl 4-[2-[(4-fluorophenyl)methyl-(4-pentylbenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130179
methyl 4-[2-[ethylcarbamoyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823544
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42676004
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
methyl 4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42679971) is ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)c2ccc(F)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is LNQOBFSELNVYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-7-28-21(27)18-12(2)17(13(3)23(18)5)19(25)14(4)24(6)20(26)15-8-10-16(22)11-9-15/h8-11,14H,7H2,1-6H3.
What are the key properties of ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).