methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate

C12H22N2O4 — CID 65444239

IUPACmethyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate
SMILESCOC(=O)C(CN(C)C1CCOCC1)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)13-11(12(16)17-3)8-14(2)10-4-6-18-7-5-10/h10-11H,4-8H2,1-3H3,(H,13,15)
InChIKeyXBLQHFVWBXHVQS-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.23
Rot. Bonds5

About methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate

methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate (PubChem CID 65444239) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate
PubChem CID65444239
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate
SMILESCOC(=O)C(CN(C)C1CCOCC1)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)13-11(12(16)17-3)8-14(2)10-4-6-18-7-5-10/h10-11H,4-8H2,1-3H3,(H,13,15)
InChIKeyXBLQHFVWBXHVQS-UHFFFAOYSA-N
XLogP-0.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate (CID 65444239) is methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate is COC(=O)C(CN(C)C1CCOCC1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate?
The InChIKey is XBLQHFVWBXHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(15)13-11(12(16)17-3)8-14(2)10-4-6-18-7-5-10/h10-11H,4-8H2,1-3H3,(H,13,15).
What are the key properties of methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate?
methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate has a molecular weight of 258.32 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate is sourced from PubChem (CID 65444239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).