3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid

C15H20FNO3 — CID 172810026

IUPAC3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1Cc2ccccc2C(F)(CO)N1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-14(2,3)12-8-10-6-4-5-7-11(10)15(16,9-18)17(12)13(19)20/h4-7,12,18H,8-9H2,1-3H3,(H,19,20)
InChIKeySAURKLWOWSNIHR-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.75
Rot. Bonds1

About 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid

3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 172810026) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID172810026
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1Cc2ccccc2C(F)(CO)N1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-14(2,3)12-8-10-6-4-5-7-11(10)15(16,9-18)17(12)13(19)20/h4-7,12,18H,8-9H2,1-3H3,(H,19,20)
InChIKeySAURKLWOWSNIHR-UHFFFAOYSA-N
XLogP2.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid (CID 172810026) is 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid is CC(C)(C)C1Cc2ccccc2C(F)(CO)N1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is SAURKLWOWSNIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-14(2,3)12-8-10-6-4-5-7-11(10)15(16,9-18)17(12)13(19)20/h4-7,12,18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid?
3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 172810026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).