5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C11H14NO5P — CID 15171971

IUPAC5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2CP(=O)(O)O)CN1
InChIInChI=1S/C11H14NO5P/c13-11(14)10-4-9-7(5-12-10)2-1-3-8(9)6-18(15,16)17/h1-3,10,12H,4-6H2,(H,13,14)(H2,15,16,17)
InChIKeyYUZYSZUYNNZCGN-UHFFFAOYSA-N
MW271.21 g/mol
LogP0.46
Rot. Bonds3

About 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 15171971) has the molecular formula C11H14NO5P and a molecular weight of 271.21 g/mol. Its IUPAC name is 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID15171971
Molecular FormulaC11H14NO5P
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2CP(=O)(O)O)CN1
InChIInChI=1S/C11H14NO5P/c13-11(14)10-4-9-7(5-12-10)2-1-3-8(9)6-18(15,16)17/h1-3,10,12H,4-6H2,(H,13,14)(H2,15,16,17)
InChIKeyYUZYSZUYNNZCGN-UHFFFAOYSA-N
XLogP0.46
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 15171971) is 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(cccc2CP(=O)(O)O)CN1.
What is the InChIKey of 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is YUZYSZUYNNZCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO5P/c13-11(14)10-4-9-7(5-12-10)2-1-3-8(9)6-18(15,16)17/h1-3,10,12H,4-6H2,(H,13,14)(H2,15,16,17).
What are the key properties of 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 271.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phosphonomethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 15171971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).