4-(3-phosphonopropyl)piperazine-2-carboxylic acid

C8H17N2O5P — CID 1228

IUPAC4-(3-phosphonopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIInChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
InChIKeyCUVGUPIVTLGRGI-UHFFFAOYSA-N
MW252.21 g/mol
LogP-1.09
Rot. Bonds5

About 4-(3-phosphonopropyl)piperazine-2-carboxylic acid

4-(3-phosphonopropyl)piperazine-2-carboxylic acid (PubChem CID 1228) has the molecular formula C8H17N2O5P and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-(3-phosphonopropyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-phosphonopropyl)piperazine-2-carboxylic acid
PubChem CID1228
Molecular FormulaC8H17N2O5P
Molecular Weight252.21 g/mol
Exact Mass252.09
IUPAC Name4-(3-phosphonopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIInChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
InChIKeyCUVGUPIVTLGRGI-UHFFFAOYSA-N
XLogP-1.09
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-phosphonopropyl)piperazine-2-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 4-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid (CID 1228) is 4-(3-phosphonopropyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(3-phosphonopropyl)piperazine-2-carboxylic acid is O=C(O)C1CN(CCCP(=O)(O)O)CCN1.
What is the InChIKey of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The InChIKey is CUVGUPIVTLGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15).
What are the key properties of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid?
4-(3-phosphonopropyl)piperazine-2-carboxylic acid has a molecular weight of 252.21 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phosphonopropyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 1228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).