1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid

C19H28N2O3 — CID 22110964

IUPAC1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(C(=O)O)CC1)O2
InChIInChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)20)9-19(4,24-17)10-21-7-5-14(6-8-21)18(22)23/h14H,5-10,20H2,1-4H3,(H,22,23)
InChIKeyFGLOQJLDUBBZTF-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.68
Rot. Bonds3

About 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid

1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 22110964) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID22110964
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(C(=O)O)CC1)O2
InChIInChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)20)9-19(4,24-17)10-21-7-5-14(6-8-21)18(22)23/h14H,5-10,20H2,1-4H3,(H,22,23)
InChIKeyFGLOQJLDUBBZTF-UHFFFAOYSA-N
XLogP2.68
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid (CID 22110964) is 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid is Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(C(=O)O)CC1)O2.
What is the InChIKey of 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is FGLOQJLDUBBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)20)9-19(4,24-17)10-21-7-5-14(6-8-21)18(22)23/h14H,5-10,20H2,1-4H3,(H,22,23).
What are the key properties of 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22110964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).