4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

C8H15N2O5P — CID 6437356

IUPAC4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/P(=O)(O)O)CCN1
InChIInChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+
InChIKeyVZXMZMJSGLFKQI-ORCRQEGFSA-N
MW250.19 g/mol
LogP-0.96
Rot. Bonds4

About 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid (PubChem CID 6437356) has the molecular formula C8H15N2O5P and a molecular weight of 250.19 g/mol. Its IUPAC name is 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid
PubChem CID6437356
Molecular FormulaC8H15N2O5P
Molecular Weight250.19 g/mol
Exact Mass250.07
IUPAC Name4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/P(=O)(O)O)CCN1
InChIInChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+
InChIKeyVZXMZMJSGLFKQI-ORCRQEGFSA-N
XLogP-0.96
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 5-0.96
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 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid (CID 6437356) is 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid is O=C(O)C1CN(C/C=C/P(=O)(O)O)CCN1.
What is the InChIKey of 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid?
The InChIKey is VZXMZMJSGLFKQI-ORCRQEGFSA-N. The full InChI is InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+.
What are the key properties of 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid?
4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid has a molecular weight of 250.19 g/mol, XLogP of -0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 6437356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).