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

C18H20N2O4 — CID 9385854

IUPAC[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-4-20(15-8-6-5-7-9-15)17(22)13(3)24-18(23)16-10-14(11-19-16)12(2)21/h5-11,13,19H,4H2,1-3H3/t13-/m0/s1
InChIKeyIUJXFIIBLGRSFS-ZDUSSCGKSA-N
MW328.37 g/mol
LogP2.82
Rot. Bonds6

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

[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385854) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385854
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-4-20(15-8-6-5-7-9-15)17(22)13(3)24-18(23)16-10-14(11-19-16)12(2)21/h5-11,13,19H,4H2,1-3H3/t13-/m0/s1
InChIKeyIUJXFIIBLGRSFS-ZDUSSCGKSA-N
XLogP2.82
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386461
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2674350
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958597
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 2673794
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385854) is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CCN(C(=O)[C@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is IUJXFIIBLGRSFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-20(15-8-6-5-7-9-15)17(22)13(3)24-18(23)16-10-14(11-19-16)12(2)21/h5-11,13,19H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).