methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate

C11H23N3O2 — CID 114539347

IUPACmethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(N)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C11H23N3O2/c1-8-5-14(6-9(2)13(8)3)7-10(12)11(15)16-4/h8-10H,5-7,12H2,1-4H3
InChIKeyFVZQJZIQDJGVTI-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.49
Rot. Bonds3

About methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate

methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate (PubChem CID 114539347) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
PubChem CID114539347
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Namemethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(N)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C11H23N3O2/c1-8-5-14(6-9(2)13(8)3)7-10(12)11(15)16-4/h8-10H,5-7,12H2,1-4H3
InChIKeyFVZQJZIQDJGVTI-UHFFFAOYSA-N
XLogP-0.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 63165298
methyl 2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583945
ethyl 2-amino-3-(3,4-dimethylpiperazin-1-yl)propanoate
CID 63635584
methyl 2-amino-4-(3-methylpiperidin-1-yl)butanoate
CID 63028190
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103538234
methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
CID 114539439
2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
CID 114540635
1-cyclopropyl-2-(3,4,5-trimethylpiperazin-1-yl)ethanol
CID 114539152
methyl 2-amino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 55141166
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate (CID 114539347) is methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate is COC(=O)C(N)CN1CC(C)N(C)C(C)C1.
What is the InChIKey of methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The InChIKey is FVZQJZIQDJGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8-5-14(6-9(2)13(8)3)7-10(12)11(15)16-4/h8-10H,5-7,12H2,1-4H3.
What are the key properties of methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate has a molecular weight of 229.32 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate is sourced from PubChem (CID 114539347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).