methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate

C17H19NO4 — CID 138984959

IUPACmethyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C[C@H](CC(C)C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-11(2)9-13-10-14(17(21)22-3)16(20)18(13)15(19)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t13-/m0/s1
InChIKeyFOETUGPNOSVCME-ZDUSSCGKSA-N
MW301.34 g/mol
LogP2.18
Rot. Bonds4

About methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate

methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 138984959) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID138984959
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C[C@H](CC(C)C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-11(2)9-13-10-14(17(21)22-3)16(20)18(13)15(19)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t13-/m0/s1
InChIKeyFOETUGPNOSVCME-ZDUSSCGKSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate (CID 138984959) is methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate is COC(=O)C1=C[C@H](CC(C)C)N(C(=O)c2ccccc2)C1=O.
What is the InChIKey of methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is FOETUGPNOSVCME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(2)9-13-10-14(17(21)22-3)16(20)18(13)15(19)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate?
methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 138984959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).