methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate

C9H13NO5 — CID 134858134

IUPACmethyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate
SMILESCOC(=O)CC(=O)NC(=O)C1CCCO1
InChIInChI=1S/C9H13NO5/c1-14-8(12)5-7(11)10-9(13)6-3-2-4-15-6/h6H,2-5H2,1H3,(H,10,11,13)
InChIKeyYHTCYRZSFHKKAL-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.63
Rot. Bonds3

About methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate

methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate (PubChem CID 134858134) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate
PubChem CID134858134
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate
SMILESCOC(=O)CC(=O)NC(=O)C1CCCO1
InChIInChI=1S/C9H13NO5/c1-14-8(12)5-7(11)10-9(13)6-3-2-4-15-6/h6H,2-5H2,1H3,(H,10,11,13)
InChIKeyYHTCYRZSFHKKAL-UHFFFAOYSA-N
XLogP-0.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxolane-2-carbonylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate (CID 134858134) is methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate is COC(=O)CC(=O)NC(=O)C1CCCO1.
What is the InChIKey of methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate?
The InChIKey is YHTCYRZSFHKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-14-8(12)5-7(11)10-9(13)6-3-2-4-15-6/h6H,2-5H2,1H3,(H,10,11,13).
What are the key properties of methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate?
methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate has a molecular weight of 215.20 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(oxolane-2-carbonylamino)propanoate is sourced from PubChem (CID 134858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).