methyl 3-[heptan-2-yl(methyl)amino]propanoate

C12H25NO2 — CID 10608722

IUPACmethyl 3-[heptan-2-yl(methyl)amino]propanoate
SMILESCCCCCC(C)N(C)CCC(=O)OC
InChIInChI=1S/C12H25NO2/c1-5-6-7-8-11(2)13(3)10-9-12(14)15-4/h11H,5-10H2,1-4H3
InChIKeyMJQOYFJFXVHMMF-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.45
Rot. Bonds8

About methyl 3-[heptan-2-yl(methyl)amino]propanoate

methyl 3-[heptan-2-yl(methyl)amino]propanoate (PubChem CID 10608722) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 3-[heptan-2-yl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[heptan-2-yl(methyl)amino]propanoate
PubChem CID10608722
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 3-[heptan-2-yl(methyl)amino]propanoate
SMILESCCCCCC(C)N(C)CCC(=O)OC
InChIInChI=1S/C12H25NO2/c1-5-6-7-8-11(2)13(3)10-9-12(14)15-4/h11H,5-10H2,1-4H3
InChIKeyMJQOYFJFXVHMMF-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[heptan-2-yl(methyl)amino]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-[heptan-2-yl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[heptan-2-yl(methyl)amino]propanoate (CID 10608722) is methyl 3-[heptan-2-yl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[heptan-2-yl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[heptan-2-yl(methyl)amino]propanoate is CCCCCC(C)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[heptan-2-yl(methyl)amino]propanoate?
The InChIKey is MJQOYFJFXVHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-5-6-7-8-11(2)13(3)10-9-12(14)15-4/h11H,5-10H2,1-4H3.
What are the key properties of methyl 3-[heptan-2-yl(methyl)amino]propanoate?
methyl 3-[heptan-2-yl(methyl)amino]propanoate has a molecular weight of 215.34 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[heptan-2-yl(methyl)amino]propanoate is sourced from PubChem (CID 10608722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).