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

C18H20FNO4 — CID 7198339

IUPAC2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FNO4/c1-5-23-18(22)16-10(2)15(11(3)20-16)17(21)24-12(4)13-6-8-14(19)9-7-13/h6-9,12,20H,5H2,1-4H3/t12-/m1/s1
InChIKeyCUQQIVBVPMXJLD-GFCCVEGCSA-N
MW333.36 g/mol
LogP3.87
Rot. Bonds5

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

2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7198339) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7198339
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FNO4/c1-5-23-18(22)16-10(2)15(11(3)20-16)17(21)24-12(4)13-6-8-14(19)9-7-13/h6-9,12,20H,5H2,1-4H3/t12-/m1/s1
InChIKeyCUQQIVBVPMXJLD-GFCCVEGCSA-N
XLogP3.87
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474
4-O-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198525
2-O-ethyl 4-O-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278697
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
4-O-ethyl 2-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46606219
ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7198339) is 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)c2ccc(F)cc2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is CUQQIVBVPMXJLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-5-23-18(22)16-10(2)15(11(3)20-16)17(21)24-12(4)13-6-8-14(19)9-7-13/h6-9,12,20H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 333.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7198339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).