5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C16H23NO4 — CID 117473426

IUPAC5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(C)(C)C)cc(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C16H23NO4/c1-16(2,3)10-6-11(14(18)13(7-10)21-4)12-5-9(8-17-12)15(19)20/h6-7,9,12,17-18H,5,8H2,1-4H3,(H,19,20)
InChIKeyANKXIIWWEHAEPI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.43
Rot. Bonds3

About 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117473426) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117473426
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(C)(C)C)cc(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C16H23NO4/c1-16(2,3)10-6-11(14(18)13(7-10)21-4)12-5-9(8-17-12)15(19)20/h6-7,9,12,17-18H,5,8H2,1-4H3,(H,19,20)
InChIKeyANKXIIWWEHAEPI-UHFFFAOYSA-N
XLogP2.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.43
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 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117473426) is 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cc(C(C)(C)C)cc(C2CC(C(=O)O)CN2)c1O.
What is the InChIKey of 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ANKXIIWWEHAEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)10-6-11(14(18)13(7-10)21-4)12-5-9(8-17-12)15(19)20/h6-7,9,12,17-18H,5,8H2,1-4H3,(H,19,20).
What are the key properties of 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).