methyl 3-oxo-3-(propan-2-ylamino)propanoate

C7H13NO3 — CID 18342977

IUPACmethyl 3-oxo-3-(propan-2-ylamino)propanoate
SMILESCOC(=O)CC(=O)NC(C)C
InChIInChI=1S/C7H13NO3/c1-5(2)8-6(9)4-7(10)11-3/h5H,4H2,1-3H3,(H,8,9)
InChIKeyMSONRISTWMBTNF-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.07
Rot. Bonds3

About methyl 3-oxo-3-(propan-2-ylamino)propanoate

methyl 3-oxo-3-(propan-2-ylamino)propanoate (PubChem CID 18342977) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl 3-oxo-3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(propan-2-ylamino)propanoate
PubChem CID18342977
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl 3-oxo-3-(propan-2-ylamino)propanoate
SMILESCOC(=O)CC(=O)NC(C)C
InChIInChI=1S/C7H13NO3/c1-5(2)8-6(9)4-7(10)11-3/h5H,4H2,1-3H3,(H,8,9)
InChIKeyMSONRISTWMBTNF-UHFFFAOYSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.07
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-oxo-3-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(propan-2-ylamino)propanoate (CID 18342977) is methyl 3-oxo-3-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(propan-2-ylamino)propanoate is COC(=O)CC(=O)NC(C)C.
What is the InChIKey of methyl 3-oxo-3-(propan-2-ylamino)propanoate?
The InChIKey is MSONRISTWMBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(2)8-6(9)4-7(10)11-3/h5H,4H2,1-3H3,(H,8,9).
What are the key properties of methyl 3-oxo-3-(propan-2-ylamino)propanoate?
methyl 3-oxo-3-(propan-2-ylamino)propanoate has a molecular weight of 159.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 18342977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).