ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate

C13H27N3O2 — CID 55215441

IUPACethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(N)CCN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H27N3O2/c1-5-18-12(17)11(14)6-7-16-9-8-15(4)13(2,3)10-16/h11H,5-10,14H2,1-4H3
InChIKeyQHOQUKOSPMFRJW-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.29
Rot. Bonds5

About ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate

ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate (PubChem CID 55215441) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
PubChem CID55215441
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nameethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(N)CCN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H27N3O2/c1-5-18-12(17)11(14)6-7-16-9-8-15(4)13(2,3)10-16/h11H,5-10,14H2,1-4H3
InChIKeyQHOQUKOSPMFRJW-UHFFFAOYSA-N
XLogP0.29
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,3,4-trimethylpiperazin-1-yl)hexan-2-amine
CID 63608610
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 63897382
ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
CID 63610423
2-amino-1-(3,3,4-trimethylpiperazin-1-yl)pentan-1-one
CID 63634228
ethyl 2-amino-4-(4-ethyl-3-methylpiperazin-1-yl)butanoate
CID 63635250
ethyl 2-amino-2-methyl-5-(3,3,4-trimethylpiperazin-1-yl)pentanoate
CID 63633515
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023
ethyl 2-amino-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]butanoate
CID 104960242
2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-1-ol
CID 64791406
butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
CID 63610425
5-(3,3,4-trimethylpiperazin-1-yl)pentan-2-one
CID 63635156
5-(3,3,4-trimethylpiperazin-1-yl)pentanoic acid
CID 63608884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate (CID 55215441) is ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate is CCOC(=O)C(N)CCN1CCN(C)C(C)(C)C1.
What is the InChIKey of ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The InChIKey is QHOQUKOSPMFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-18-12(17)11(14)6-7-16-9-8-15(4)13(2,3)10-16/h11H,5-10,14H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate has a molecular weight of 257.38 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate is sourced from PubChem (CID 55215441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).