1-(3-phosphonopropyl)piperazine-2-carboxylic acid

C8H17N2O5P — CID 54038860

IUPAC1-(3-phosphonopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CCCP(=O)(O)O
InChIInChI=1S/C8H17N2O5P/c11-8(12)7-6-9-2-4-10(7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
InChIKeyLKXGSRYJMZWAEC-UHFFFAOYSA-N
MW252.21 g/mol
LogP-1.09
Rot. Bonds5

About 1-(3-phosphonopropyl)piperazine-2-carboxylic acid

1-(3-phosphonopropyl)piperazine-2-carboxylic acid (PubChem CID 54038860) has the molecular formula C8H17N2O5P and a molecular weight of 252.21 g/mol. Its IUPAC name is 1-(3-phosphonopropyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-phosphonopropyl)piperazine-2-carboxylic acid
PubChem CID54038860
Molecular FormulaC8H17N2O5P
Molecular Weight252.21 g/mol
Exact Mass252.09
IUPAC Name1-(3-phosphonopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CCCP(=O)(O)O
InChIInChI=1S/C8H17N2O5P/c11-8(12)7-6-9-2-4-10(7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
InChIKeyLKXGSRYJMZWAEC-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(3-phosphonopropyl)piperazine-2-carboxylic acid (CID 54038860) is 1-(3-phosphonopropyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-phosphonopropyl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1CCCP(=O)(O)O.
What is the InChIKey of 1-(3-phosphonopropyl)piperazine-2-carboxylic acid?
The InChIKey is LKXGSRYJMZWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O5P/c11-8(12)7-6-9-2-4-10(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 1-(3-phosphonopropyl)piperazine-2-carboxylic acid?
1-(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 1-(3-phosphonopropyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 54038860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).