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

C8H18ClN2O5P — CID 139889844

IUPAC4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIInChI=1S/C8H17N2O5P.ClH/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);1H
InChIKeyPIDONGCOHWYUJB-UHFFFAOYSA-N
MW288.67 g/mol
LogP-0.67
Rot. Bonds5

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

4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride (PubChem CID 139889844) has the molecular formula C8H18ClN2O5P and a molecular weight of 288.67 g/mol. Its IUPAC name is 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride
PubChem CID139889844
Molecular FormulaC8H18ClN2O5P
Molecular Weight288.67 g/mol
Exact Mass288.06
IUPAC Name4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIInChI=1S/C8H17N2O5P.ClH/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);1H
InChIKeyPIDONGCOHWYUJB-UHFFFAOYSA-N
XLogP-0.67
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 5-0.67
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-(2-phosphonoethyl)piperazine-2-carboxylic acid
CID 13491860
4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid
CID 14751359
(2R)-4-(3-dihydroxyphosphanyloxypropyl)piperazine-2-carboxylic acid
CID 70885147
(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
CID 170266617
4-phosphonopiperazine-2-carboxylic acid
CID 174302270
4-[2-(2H-tetrazol-5-yl)ethyl]piperazine-2-carboxylic acid
CID 14877967
(2S,4R)-4-(3-phosphonopropyl)piperidine-2-carboxylic acid
CID 21126371
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
(3S)-piperazine-1,3-dicarboxylic acid
CID 68637111
tert-butyl 4-pentylpiperazine-2-carboxylate
CID 175344444
4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271

Frequently Asked Questions

What is the IUPAC name of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride (CID 139889844) is 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(CCCP(=O)(O)O)CCN1.
What is the InChIKey of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride?
The InChIKey is PIDONGCOHWYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O5P.ClH/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);1H.
What are the key properties of 4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride?
4-(3-phosphonopropyl)piperazine-2-carboxylic acid;hydrochloride has a molecular weight of 288.67 g/mol, XLogP of -0.67, 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;hydrochloride is sourced from PubChem (CID 139889844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).