4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H21FN2O5 — CID 7278474

IUPAC4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C19H21FN2O5/c1-5-26-18(24)15-10(2)16(21-11(15)3)19(25)27-12(4)17(23)22-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyBSPAZJOMVJSOPB-GFCCVEGCSA-N
MW376.38 g/mol
LogP3.13
Rot. Bonds6

About 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7278474) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7278474
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C19H21FN2O5/c1-5-26-18(24)15-10(2)16(21-11(15)3)19(25)27-12(4)17(23)22-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyBSPAZJOMVJSOPB-GFCCVEGCSA-N
XLogP3.13
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634356
2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956
4-O-ethyl 2-O-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634414
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191606
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
2-O-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278481
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7278474) is 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is BSPAZJOMVJSOPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-5-26-18(24)15-10(2)16(21-11(15)3)19(25)27-12(4)17(23)22-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 376.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7278474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).