[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C18H20N2O4 — CID 9385595

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H20N2O4/c1-4-13-5-7-15(8-6-13)20-17(22)12(3)24-18(23)16-9-14(10-19-16)11(2)21/h5-10,12,19H,4H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyYSPOPVKCGGFQCG-LBPRGKRZSA-N
MW328.37 g/mol
LogP2.96
Rot. Bonds6

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385595) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385595
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H20N2O4/c1-4-13-5-7-15(8-6-13)20-17(22)12(3)24-18(23)16-9-14(10-19-16)11(2)21/h5-10,12,19H,4H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyYSPOPVKCGGFQCG-LBPRGKRZSA-N
XLogP2.96
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385833
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385731
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385595) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is YSPOPVKCGGFQCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-13-5-7-15(8-6-13)20-17(22)12(3)24-18(23)16-9-14(10-19-16)11(2)21/h5-10,12,19H,4H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).