[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H15ClN2O4 — CID 9385582

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O4/c1-9(20)11-6-14(18-8-11)16(22)23-10(2)15(21)19-13-5-3-4-12(17)7-13/h3-8,10,18H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyHGHYTDCAPVOVTC-JTQLQIEISA-N
MW334.76 g/mol
LogP3.05
Rot. Bonds5

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385582) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385582
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O4/c1-9(20)11-6-14(18-8-11)16(22)23-10(2)15(21)19-13-5-3-4-12(17)7-13/h3-8,10,18H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyHGHYTDCAPVOVTC-JTQLQIEISA-N
XLogP3.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.05
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
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385587
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385833
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 56795104

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385582) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is HGHYTDCAPVOVTC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-9(20)11-6-14(18-8-11)16(22)23-10(2)15(21)19-13-5-3-4-12(17)7-13/h3-8,10,18H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.76 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).