3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid

C9H15NO4 — CID 62230241

IUPAC3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid
SMILESCN(C(=O)CC(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO4/c1-10(8(11)6-9(12)13)7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyZCCVMBBBKASSDM-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.10
Rot. Bonds3

About 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid

3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid (PubChem CID 62230241) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid
PubChem CID62230241
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid
SMILESCN(C(=O)CC(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO4/c1-10(8(11)6-9(12)13)7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyZCCVMBBBKASSDM-UHFFFAOYSA-N
XLogP0.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid (CID 62230241) is 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid is CN(C(=O)CC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid?
The InChIKey is ZCCVMBBBKASSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-10(8(11)6-9(12)13)7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid?
3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).