methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate

C21H19FN2O4 — CID 71869719

IUPACmethyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-27-21(26)19-11-17(13-24(19)12-15-5-3-2-4-6-15)23-20(25)14-28-18-9-7-16(22)8-10-18/h2-11,13H,12,14H2,1H3,(H,23,25)
InChIKeyDMKGOHSMLBWFBO-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.48
Rot. Bonds7

About methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate

methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate (PubChem CID 71869719) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate
PubChem CID71869719
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namemethyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-27-21(26)19-11-17(13-24(19)12-15-5-3-2-4-6-15)23-20(25)14-28-18-9-7-16(22)8-10-18/h2-11,13H,12,14H2,1H3,(H,23,25)
InChIKeyDMKGOHSMLBWFBO-UHFFFAOYSA-N
XLogP3.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2112149
[2-[1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985581
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 2124170
[1-[(4-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999784
N-[(4-Ethoxyphenyl)methyl]-3-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}propanamide
CID 16018008
N-[(4-Ethoxyphenyl)methyl]-4-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamide
CID 16018082
N-[(4-Ethoxyphenyl)methyl]-2-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}acetamide
CID 16018278
[2-[1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524475
Ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457368
4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 76329309
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409536
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4790479

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate (CID 71869719) is methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)COc2ccc(F)cc2)cn1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate?
The InChIKey is DMKGOHSMLBWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-27-21(26)19-11-17(13-24(19)12-15-5-3-2-4-6-15)23-20(25)14-28-18-9-7-16(22)8-10-18/h2-11,13H,12,14H2,1H3,(H,23,25).
What are the key properties of methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate?
methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 71869719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).