methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate

C11H21N3O3 — CID 90967963

IUPACmethyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)CC(NC(C)=O)N1CCN(C)CC1
InChIInChI=1S/C11H21N3O3/c1-9(15)12-10(8-11(16)17-3)14-6-4-13(2)5-7-14/h10H,4-8H2,1-3H3,(H,12,15)
InChIKeyFNNDABKLMJFSNO-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.74
Rot. Bonds4

About methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate

methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 90967963) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate
PubChem CID90967963
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Namemethyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)CC(NC(C)=O)N1CCN(C)CC1
InChIInChI=1S/C11H21N3O3/c1-9(15)12-10(8-11(16)17-3)14-6-4-13(2)5-7-14/h10H,4-8H2,1-3H3,(H,12,15)
InChIKeyFNNDABKLMJFSNO-UHFFFAOYSA-N
XLogP-0.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate (CID 90967963) is methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate is COC(=O)CC(NC(C)=O)N1CCN(C)CC1.
What is the InChIKey of methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is FNNDABKLMJFSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-9(15)12-10(8-11(16)17-3)14-6-4-13(2)5-7-14/h10H,4-8H2,1-3H3,(H,12,15).
What are the key properties of methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate?
methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 243.31 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 90967963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).