methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate

C12H22N2O4 — CID 114131415

IUPACmethyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCC1CCOC1)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)14-11(12(16)17-2)7-13-5-3-10-4-6-18-8-10/h10-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyTZAALXDNPJASJE-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.32
Rot. Bonds7

About methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate

methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate (PubChem CID 114131415) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
PubChem CID114131415
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCC1CCOC1)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)14-11(12(16)17-2)7-13-5-3-10-4-6-18-8-10/h10-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyTZAALXDNPJASJE-UHFFFAOYSA-N
XLogP-0.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate (CID 114131415) is methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate is COC(=O)C(CNCCC1CCOC1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate?
The InChIKey is TZAALXDNPJASJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(15)14-11(12(16)17-2)7-13-5-3-10-4-6-18-8-10/h10-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate?
methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate has a molecular weight of 258.32 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate is sourced from PubChem (CID 114131415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).