2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid

C10H19ClN2O2 — CID 114540635

IUPAC2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
SMILESCC1CN(CC(Cl)C(=O)O)CC(C)N1C
InChIInChI=1S/C10H19ClN2O2/c1-7-4-13(5-8(2)12(7)3)6-9(11)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyYFGQYPBZUQIWNY-UHFFFAOYSA-N
MW234.73 g/mol
LogP0.70
Rot. Bonds3

About 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid

2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid (PubChem CID 114540635) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
PubChem CID114540635
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Name2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
SMILESCC1CN(CC(Cl)C(=O)O)CC(C)N1C
InChIInChI=1S/C10H19ClN2O2/c1-7-4-13(5-8(2)12(7)3)6-9(11)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyYFGQYPBZUQIWNY-UHFFFAOYSA-N
XLogP0.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 104309549
3-[4-(2-Chloroethyl)piperazin-1-yl]propanoic acid
CID 53758340
2-Chloro-3-(4-methylpiperazin-1-yl)butanoic acid
CID 53961853
3-[4-(3-Chloropropyl)piperazin-1-yl]propanoic acid
CID 54321930
3-[4-(1-Chloroethyl)piperazin-1-yl]propanoic acid
CID 89105974
2-Chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid
CID 103191975
2-Chloro-3-(4-propylpiperazin-1-yl)propanoic acid
CID 104309322
2-Chloro-3-(4-ethylpiperazin-1-yl)propanoic acid
CID 104309323
2-Chloro-3-(2-methylpiperidin-1-yl)propanoic acid
CID 104309330
2-Chloro-3-(4-methylpiperazin-1-yl)propanoic acid
CID 104309331
2-Chloro-3-[ethyl(propan-2-yl)amino]propanoic acid
CID 104309370
2-Chloro-3-(2-ethylpiperidin-1-yl)propanoic acid
CID 104309372

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid (CID 114540635) is 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid is CC1CN(CC(Cl)C(=O)O)CC(C)N1C.
What is the InChIKey of 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid?
The InChIKey is YFGQYPBZUQIWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O2/c1-7-4-13(5-8(2)12(7)3)6-9(11)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid?
2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid has a molecular weight of 234.73 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 114540635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).