methyl 3-(methylamino)-3-oxopropanoate

C5H9NO3 — CID 12647636

IUPACmethyl 3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)CC(=O)OC
InChIInChI=1S/C5H9NO3/c1-6-4(7)3-5(8)9-2/h3H2,1-2H3,(H,6,7)
InChIKeyRXLLPEQMGRMEAT-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.70
Rot. Bonds2

About methyl 3-(methylamino)-3-oxopropanoate

methyl 3-(methylamino)-3-oxopropanoate (PubChem CID 12647636) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl 3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-3-oxopropanoate
PubChem CID12647636
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl 3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)CC(=O)OC
InChIInChI=1S/C5H9NO3/c1-6-4(7)3-5(8)9-2/h3H2,1-2H3,(H,6,7)
InChIKeyRXLLPEQMGRMEAT-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.70
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 methyl 3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 3-(methylamino)-3-oxopropanoate (CID 12647636) is methyl 3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(methylamino)-3-oxopropanoate is CNC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-(methylamino)-3-oxopropanoate?
The InChIKey is RXLLPEQMGRMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-6-4(7)3-5(8)9-2/h3H2,1-2H3,(H,6,7).
What are the key properties of methyl 3-(methylamino)-3-oxopropanoate?
methyl 3-(methylamino)-3-oxopropanoate has a molecular weight of 131.13 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 12647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).