methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate

C16H23NO5 — CID 134864944

IUPACmethyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23NO5/c1-9-11(7-8-12(18)21-6)10(2)17-13(9)14(19)15(20)22-16(3,4)5/h17H,7-8H2,1-6H3
InChIKeyYKOMUMJWOONKKT-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.26
Rot. Bonds5

About methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate

methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate (PubChem CID 134864944) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate
PubChem CID134864944
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23NO5/c1-9-11(7-8-12(18)21-6)10(2)17-13(9)14(19)15(20)22-16(3,4)5/h17H,7-8H2,1-6H3
InChIKeyYKOMUMJWOONKKT-UHFFFAOYSA-N
XLogP2.26
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate (CID 134864944) is methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(C)[nH]c(C(=O)C(=O)OC(C)(C)C)c1C.
What is the InChIKey of methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate?
The InChIKey is YKOMUMJWOONKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-9-11(7-8-12(18)21-6)10(2)17-13(9)14(19)15(20)22-16(3,4)5/h17H,7-8H2,1-6H3.
What are the key properties of methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate?
methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate has a molecular weight of 309.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 134864944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).