(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid

C13H24NO5P — CID 14877989

IUPAC(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
SMILESCCOC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1
InChIInChI=1S/C13H24NO5P/c1-2-19-13(15)12-6-11-5-9(8-20(16,17)18)3-4-10(11)7-14-12/h9-12,14H,2-8H2,1H3,(H2,16,17,18)
InChIKeyXBUSYJKJBDQMFT-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.12
Rot. Bonds4

About (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid

(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid (PubChem CID 14877989) has the molecular formula C13H24NO5P and a molecular weight of 305.31 g/mol. Its IUPAC name is (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid.

Molecular Properties

Compound Name(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
PubChem CID14877989
Molecular FormulaC13H24NO5P
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Name(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
SMILESCCOC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1
InChIInChI=1S/C13H24NO5P/c1-2-19-13(15)12-6-11-5-9(8-20(16,17)18)3-4-10(11)7-14-12/h9-12,14H,2-8H2,1H3,(H2,16,17,18)
InChIKeyXBUSYJKJBDQMFT-UHFFFAOYSA-N
XLogP1.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.12
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 (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid?
The IUPAC name of (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid (CID 14877989) is (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid.
What is the SMILES notation for (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid?
The canonical SMILES for (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid is CCOC(=O)C1CC2CC(CP(=O)(O)O)CCC2CN1.
What is the InChIKey of (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid?
The InChIKey is XBUSYJKJBDQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO5P/c1-2-19-13(15)12-6-11-5-9(8-20(16,17)18)3-4-10(11)7-14-12/h9-12,14H,2-8H2,1H3,(H2,16,17,18).
What are the key properties of (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid?
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid has a molecular weight of 305.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid is sourced from PubChem (CID 14877989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).