4-(4-phosphonobutyl)piperazine-2-carboxylic acid

C9H19N2O5P — CID 14751350

IUPAC4-(4-phosphonobutyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCCP(=O)(O)O)CCN1
InChIInChI=1S/C9H19N2O5P/c12-9(13)8-7-11(5-3-10-8)4-1-2-6-17(14,15)16/h8,10H,1-7H2,(H,12,13)(H2,14,15,16)
InChIKeyVFOBZKLXXUVYME-UHFFFAOYSA-N
MW266.23 g/mol
LogP-0.70
Rot. Bonds6

About 4-(4-phosphonobutyl)piperazine-2-carboxylic acid

4-(4-phosphonobutyl)piperazine-2-carboxylic acid (PubChem CID 14751350) has the molecular formula C9H19N2O5P and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-(4-phosphonobutyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-phosphonobutyl)piperazine-2-carboxylic acid
PubChem CID14751350
Molecular FormulaC9H19N2O5P
Molecular Weight266.23 g/mol
Exact Mass266.10
IUPAC Name4-(4-phosphonobutyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCCP(=O)(O)O)CCN1
InChIInChI=1S/C9H19N2O5P/c12-9(13)8-7-11(5-3-10-8)4-1-2-6-17(14,15)16/h8,10H,1-7H2,(H,12,13)(H2,14,15,16)
InChIKeyVFOBZKLXXUVYME-UHFFFAOYSA-N
XLogP-0.70
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phosphonobutyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(4-phosphonobutyl)piperazine-2-carboxylic acid (CID 14751350) is 4-(4-phosphonobutyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-phosphonobutyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(4-phosphonobutyl)piperazine-2-carboxylic acid is O=C(O)C1CN(CCCCP(=O)(O)O)CCN1.
What is the InChIKey of 4-(4-phosphonobutyl)piperazine-2-carboxylic acid?
The InChIKey is VFOBZKLXXUVYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O5P/c12-9(13)8-7-11(5-3-10-8)4-1-2-6-17(14,15)16/h8,10H,1-7H2,(H,12,13)(H2,14,15,16).
What are the key properties of 4-(4-phosphonobutyl)piperazine-2-carboxylic acid?
4-(4-phosphonobutyl)piperazine-2-carboxylic acid has a molecular weight of 266.23 g/mol, XLogP of -0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phosphonobutyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 14751350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).