[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H20ClFN2O3 — CID 8993767

IUPAC[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C18H20ClFN2O3/c1-5-22-10(2)8-14(11(22)3)18(24)25-12(4)17(23)21-16-7-6-13(19)9-15(16)20/h6-9,12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyOMBJDMJVMMMRNV-GFCCVEGCSA-N
MW366.82 g/mol
LogP4.10
Rot. Bonds5

About [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8993767) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8993767
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C18H20ClFN2O3/c1-5-22-10(2)8-14(11(22)3)18(24)25-12(4)17(23)21-16-7-6-13(19)9-15(16)20/h6-9,12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyOMBJDMJVMMMRNV-GFCCVEGCSA-N
XLogP4.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640267
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
ethyl 1-[2-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46626146
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912224
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8993767) is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)c1C.
What is the InChIKey of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OMBJDMJVMMMRNV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClFN2O3/c1-5-22-10(2)8-14(11(22)3)18(24)25-12(4)17(23)21-16-7-6-13(19)9-15(16)20/h6-9,12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 366.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8993767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).