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

C12H25N3O2 — CID 114539439

IUPACmethyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(C)(N)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O2/c1-9-6-15(7-10(2)14(9)4)8-12(3,13)11(16)17-5/h9-10H,6-8,13H2,1-5H3
InChIKeyBFSPLUVHDWXSMJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.10
Rot. Bonds3

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

methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate (PubChem CID 114539439) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
PubChem CID114539439
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Namemethyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(C)(N)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O2/c1-9-6-15(7-10(2)14(9)4)8-12(3,13)11(16)17-5/h9-10H,6-8,13H2,1-5H3
InChIKeyBFSPLUVHDWXSMJ-UHFFFAOYSA-N
XLogP-0.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-2-(propan-2-ylamino)-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
CID 114539267
methyl 2-amino-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methylpropanoate
CID 104968691
2-(cyclopropylamino)-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanamide
CID 114539436
methyl 2-amino-3-[3-(methoxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106588642
methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
CID 114539347
2-methyl-2-(propylamino)-3-(3,4,5-trimethylpiperazin-1-yl)propanamide
CID 114539368
methyl 2-amino-3-(3-azaspiro[5.5]undecan-3-yl)-2-methylpropanoate
CID 55157662
2-amino-3-(3,4-dimethylpyrrolidin-1-yl)-2-methylpropanamide
CID 79184576
N,2,2-trimethyl-3-(3,4,5-trimethylpiperazin-1-yl)propan-1-amine
CID 114539596
methyl 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethylpropanoate
CID 106670150
methyl 2-amino-5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpentanoate
CID 81474926
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
CID 79163888

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate (CID 114539439) is methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate is COC(=O)C(C)(N)CN1CC(C)N(C)C(C)C1.
What is the InChIKey of methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
The InChIKey is BFSPLUVHDWXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9-6-15(7-10(2)14(9)4)8-12(3,13)11(16)17-5/h9-10H,6-8,13H2,1-5H3.
What are the key properties of methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate?
methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate has a molecular weight of 243.35 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanoate is sourced from PubChem (CID 114539439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).