2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid

C17H25NO3 — CID 83198998

IUPAC2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C2CCCc3occc32)C1
InChIInChI=1S/C17H25NO3/c1-17(2,16(19)20)12-5-4-9-18(11-12)14-6-3-7-15-13(14)8-10-21-15/h8,10,12,14H,3-7,9,11H2,1-2H3,(H,19,20)
InChIKeyVLFXPUVLPPWGAR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.48
Rot. Bonds3

About 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid (PubChem CID 83198998) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
PubChem CID83198998
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C2CCCc3occc32)C1
InChIInChI=1S/C17H25NO3/c1-17(2,16(19)20)12-5-4-9-18(11-12)14-6-3-7-15-13(14)8-10-21-15/h8,10,12,14H,3-7,9,11H2,1-2H3,(H,19,20)
InChIKeyVLFXPUVLPPWGAR-UHFFFAOYSA-N
XLogP3.48
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic 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 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid (CID 83198998) is 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C2CCCc3occc32)C1.
What is the InChIKey of 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid?
The InChIKey is VLFXPUVLPPWGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,16(19)20)12-5-4-9-18(11-12)14-6-3-7-15-13(14)8-10-21-15/h8,10,12,14H,3-7,9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83198998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).