methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate

C15H15NO3 — CID 70439995

IUPACmethyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1[nH]c(C)cc1Cc1ccccc1
InChIInChI=1S/C15H15NO3/c1-10-8-12(9-11-6-4-3-5-7-11)13(16-10)14(17)15(18)19-2/h3-8,16H,9H2,1-2H3
InChIKeyVHLDESOYNPKZIN-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate

methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate (PubChem CID 70439995) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
PubChem CID70439995
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1[nH]c(C)cc1Cc1ccccc1
InChIInChI=1S/C15H15NO3/c1-10-8-12(9-11-6-4-3-5-7-11)13(16-10)14(17)15(18)19-2/h3-8,16H,9H2,1-2H3
InChIKeyVHLDESOYNPKZIN-UHFFFAOYSA-N
XLogP2.27
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
4-benzyl-3,6-dimethyl-1H-pyridin-2-one
CID 71293406
(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl N-(2-methylpropyl)carbamate
CID 123631145
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one
CID 123526047
benzylbenzene;methoxymethane
CID 161110966
methyl 2-benzylprop-2-enoate
CID 575761
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 4-benzyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 90822779
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
benzylbenzene;ethane;methoxymethane
CID 159187560
2-methoxy-2-oxoacetic acid;toluene
CID 159263355

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate (CID 70439995) is methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate is COC(=O)C(=O)c1[nH]c(C)cc1Cc1ccccc1.
What is the InChIKey of methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate?
The InChIKey is VHLDESOYNPKZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-8-12(9-11-6-4-3-5-7-11)13(16-10)14(17)15(18)19-2/h3-8,16H,9H2,1-2H3.
What are the key properties of methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate?
methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate has a molecular weight of 257.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate is sourced from PubChem (CID 70439995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).