1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C15H19NO4 — CID 23106910

IUPAC1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCCCOC(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C15H19NO4/c1-2-3-8-20-15(19)13-11-7-5-4-6-10(11)9-12(16-13)14(17)18/h4-7,12-13,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyNZFUPNOGSXYBAQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.67
Rot. Bonds5

About 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 23106910) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID23106910
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCCCOC(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C15H19NO4/c1-2-3-8-20-15(19)13-11-7-5-4-6-10(11)9-12(16-13)14(17)18/h4-7,12-13,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyNZFUPNOGSXYBAQ-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic 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 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 23106910) is 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CCCCOC(=O)C1NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is NZFUPNOGSXYBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-8-20-15(19)13-11-7-5-4-6-10(11)9-12(16-13)14(17)18/h4-7,12-13,16H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).