methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate

C16H18N2O4 — CID 5459692

IUPACmethyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-16(15(21)17-11-13(19)22-2)9-6-10-18(16)14(20)12-7-4-3-5-8-12/h3-9H,10-11H2,1-2H3,(H,17,21)
InChIKeyOPORFLRMANGFPX-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate

methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate (PubChem CID 5459692) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate
PubChem CID5459692
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-16(15(21)17-11-13(19)22-2)9-6-10-18(16)14(20)12-7-4-3-5-8-12/h3-9H,10-11H2,1-2H3,(H,17,21)
InChIKeyOPORFLRMANGFPX-UHFFFAOYSA-N
XLogP0.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate (CID 5459692) is methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate is COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate?
The InChIKey is OPORFLRMANGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(15(21)17-11-13(19)22-2)9-6-10-18(16)14(20)12-7-4-3-5-8-12/h3-9H,10-11H2,1-2H3,(H,17,21).
What are the key properties of methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate?
methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate has a molecular weight of 302.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate is sourced from PubChem (CID 5459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).