methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate

C17H20N2O3 — CID 11197348

IUPACmethyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate
SMILESCOC(=O)C(C)(NC(C)=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-13(20)18-17(2,16(21)22-3)15-10-7-11-19(15)12-14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyXSXYGXCFOUMVRT-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate

methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate (PubChem CID 11197348) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate
PubChem CID11197348
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate
SMILESCOC(=O)C(C)(NC(C)=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-13(20)18-17(2,16(21)22-3)15-10-7-11-19(15)12-14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyXSXYGXCFOUMVRT-UHFFFAOYSA-N
XLogP2.06
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-acetamido-2-(1-benzylpyrrol-2-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 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate?
The IUPAC name of methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate (CID 11197348) is methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate is COC(=O)C(C)(NC(C)=O)c1cccn1Cc1ccccc1.
What is the InChIKey of methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate?
The InChIKey is XSXYGXCFOUMVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(20)18-17(2,16(21)22-3)15-10-7-11-19(15)12-14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate?
methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate has a molecular weight of 300.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate is sourced from PubChem (CID 11197348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).