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

C8H16N2O5S — CID 13491853

IUPAC4-(3-sulfopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCS(=O)(=O)O)CCN1
InChIInChI=1S/C8H16N2O5S/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H,13,14,15)
InChIKeyRAPIOGUBVMPCCC-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.38
Rot. Bonds5

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

4-(3-sulfopropyl)piperazine-2-carboxylic acid (PubChem CID 13491853) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(3-sulfopropyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-sulfopropyl)piperazine-2-carboxylic acid
PubChem CID13491853
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name4-(3-sulfopropyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCS(=O)(=O)O)CCN1
InChIInChI=1S/C8H16N2O5S/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H,13,14,15)
InChIKeyRAPIOGUBVMPCCC-UHFFFAOYSA-N
XLogP-1.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfopropyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(3-sulfopropyl)piperazine-2-carboxylic acid (CID 13491853) is 4-(3-sulfopropyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-sulfopropyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(3-sulfopropyl)piperazine-2-carboxylic acid is O=C(O)C1CN(CCCS(=O)(=O)O)CCN1.
What is the InChIKey of 4-(3-sulfopropyl)piperazine-2-carboxylic acid?
The InChIKey is RAPIOGUBVMPCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-(3-sulfopropyl)piperazine-2-carboxylic acid?
4-(3-sulfopropyl)piperazine-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of -1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfopropyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 13491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).