methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate

C18H21FN2O3 — CID 51114745

IUPACmethyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(C)n(-c2ccccc2F)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-10-13(16(22)20-18(3,4)17(23)24-5)12(2)21(11)15-9-7-6-8-14(15)19/h6-10H,1-5H3,(H,20,22)
InChIKeyXBTGIPJPTJNXON-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate

methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 51114745) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate
PubChem CID51114745
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Namemethyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(C)n(-c2ccccc2F)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-10-13(16(22)20-18(3,4)17(23)24-5)12(2)21(11)15-9-7-6-8-14(15)19/h6-10H,1-5H3,(H,20,22)
InChIKeyXBTGIPJPTJNXON-UHFFFAOYSA-N
XLogP2.91
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate (CID 51114745) is methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1cc(C)n(-c2ccccc2F)c1C.
What is the InChIKey of methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is XBTGIPJPTJNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-11-10-13(16(22)20-18(3,4)17(23)24-5)12(2)21(11)15-9-7-6-8-14(15)19/h6-10H,1-5H3,(H,20,22).
What are the key properties of methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 332.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 51114745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).