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

C7H15N2O5P — CID 13491860

IUPAC4-(2-phosphonoethyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCP(=O)(O)O)CCN1
InChIInChI=1S/C7H15N2O5P/c10-7(11)6-5-9(2-1-8-6)3-4-15(12,13)14/h6,8H,1-5H2,(H,10,11)(H2,12,13,14)
InChIKeyQLFSKCJQCKRTLP-UHFFFAOYSA-N
MW238.18 g/mol
LogP-1.48
Rot. Bonds4

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

4-(2-phosphonoethyl)piperazine-2-carboxylic acid (PubChem CID 13491860) has the molecular formula C7H15N2O5P and a molecular weight of 238.18 g/mol. Its IUPAC name is 4-(2-phosphonoethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-phosphonoethyl)piperazine-2-carboxylic acid
PubChem CID13491860
Molecular FormulaC7H15N2O5P
Molecular Weight238.18 g/mol
Exact Mass238.07
IUPAC Name4-(2-phosphonoethyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCP(=O)(O)O)CCN1
InChIInChI=1S/C7H15N2O5P/c10-7(11)6-5-9(2-1-8-6)3-4-15(12,13)14/h6,8H,1-5H2,(H,10,11)(H2,12,13,14)
InChIKeyQLFSKCJQCKRTLP-UHFFFAOYSA-N
XLogP-1.48
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride
CID 139889844
4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid
CID 14751359
(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
CID 170266617
4-phosphonopiperazine-2-carboxylic acid
CID 174302270
(2R)-4-(3-dihydroxyphosphanyloxypropyl)piperazine-2-carboxylic acid
CID 70885147
4-[2-(2H-tetrazol-5-yl)ethyl]piperazine-2-carboxylic acid
CID 14877967
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
CID 22495507
(3S)-piperazine-1,3-dicarboxylic acid
CID 68637111
1-[4-(3-methylbutyl)piperazin-2-yl]propan-1-one
CID 123677366
(2S,4R)-4-(3-phosphonopropyl)piperidine-2-carboxylic acid
CID 21126371
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
CID 97169264

Frequently Asked Questions

What is the IUPAC name of 4-(2-phosphonoethyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(2-phosphonoethyl)piperazine-2-carboxylic acid (CID 13491860) is 4-(2-phosphonoethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(2-phosphonoethyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(2-phosphonoethyl)piperazine-2-carboxylic acid is O=C(O)C1CN(CCP(=O)(O)O)CCN1.
What is the InChIKey of 4-(2-phosphonoethyl)piperazine-2-carboxylic acid?
The InChIKey is QLFSKCJQCKRTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O5P/c10-7(11)6-5-9(2-1-8-6)3-4-15(12,13)14/h6,8H,1-5H2,(H,10,11)(H2,12,13,14).
What are the key properties of 4-(2-phosphonoethyl)piperazine-2-carboxylic acid?
4-(2-phosphonoethyl)piperazine-2-carboxylic acid has a molecular weight of 238.18 g/mol, XLogP of -1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phosphonoethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 13491860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).