(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid

C13H18NO5P — CID 56629985

IUPAC(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid
SMILESCCOC(=O)C1CC(CP(=O)(O)O)c2ccccc2N1
InChIInChI=1S/C13H18NO5P/c1-2-19-13(15)12-7-9(8-20(16,17)18)10-5-3-4-6-11(10)14-12/h3-6,9,12,14H,2,7-8H2,1H3,(H2,16,17,18)
InChIKeyBCMIOSVMTNQTKH-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.70
Rot. Bonds4

About (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid

(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid (PubChem CID 56629985) has the molecular formula C13H18NO5P and a molecular weight of 299.26 g/mol. Its IUPAC name is (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid
PubChem CID56629985
Molecular FormulaC13H18NO5P
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid
SMILESCCOC(=O)C1CC(CP(=O)(O)O)c2ccccc2N1
InChIInChI=1S/C13H18NO5P/c1-2-19-13(15)12-7-9(8-20(16,17)18)10-5-3-4-6-11(10)14-12/h3-6,9,12,14H,2,7-8H2,1H3,(H2,16,17,18)
InChIKeyBCMIOSVMTNQTKH-UHFFFAOYSA-N
XLogP1.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid?
The IUPAC name of (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid (CID 56629985) is (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid.
What is the SMILES notation for (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid?
The canonical SMILES for (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid is CCOC(=O)C1CC(CP(=O)(O)O)c2ccccc2N1.
What is the InChIKey of (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid?
The InChIKey is BCMIOSVMTNQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO5P/c1-2-19-13(15)12-7-9(8-20(16,17)18)10-5-3-4-6-11(10)14-12/h3-6,9,12,14H,2,7-8H2,1H3,(H2,16,17,18).
What are the key properties of (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid?
(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid has a molecular weight of 299.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid is sourced from PubChem (CID 56629985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).