3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H21NO4 — CID 65069892

IUPAC3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1O
InChIInChI=1S/C16H21NO4/c1-21-12-4-2-3-11(15(12)18)8-17-14-10-6-5-9(7-10)13(14)16(19)20/h2-4,9-10,13-14,17-18H,5-8H2,1H3,(H,19,20)
InChIKeyBRJMALLNYJFOMC-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.99
Rot. Bonds5

About 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069892) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069892
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1O
InChIInChI=1S/C16H21NO4/c1-21-12-4-2-3-11(15(12)18)8-17-14-10-6-5-9(7-10)13(14)16(19)20/h2-4,9-10,13-14,17-18H,5-8H2,1H3,(H,19,20)
InChIKeyBRJMALLNYJFOMC-UHFFFAOYSA-N
XLogP1.99
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069892) is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BRJMALLNYJFOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-12-4-2-3-11(15(12)18)8-17-14-10-6-5-9(7-10)13(14)16(19)20/h2-4,9-10,13-14,17-18H,5-8H2,1H3,(H,19,20).
What are the key properties of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).