3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

C16H20N2O3 — CID 56720684

IUPAC3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2oc(CN3CCC(N)(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10-3-4-13-12(7-10)11(2)14(21-13)8-18-6-5-16(17,9-18)15(19)20/h3-4,7H,5-6,8-9,17H2,1-2H3,(H,19,20)
InChIKeyBKUQDSVQYZHOIA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.04
Rot. Bonds3

About 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 56720684) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID56720684
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2oc(CN3CCC(N)(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10-3-4-13-12(7-10)11(2)14(21-13)8-18-6-5-16(17,9-18)15(19)20/h3-4,7H,5-6,8-9,17H2,1-2H3,(H,19,20)
InChIKeyBKUQDSVQYZHOIA-UHFFFAOYSA-N
XLogP2.04
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid 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 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 56720684) is 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1ccc2oc(CN3CCC(N)(C(=O)O)C3)c(C)c2c1.
What is the InChIKey of 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BKUQDSVQYZHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-3-4-13-12(7-10)11(2)14(21-13)8-18-6-5-16(17,9-18)15(19)20/h3-4,7H,5-6,8-9,17H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).