ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate

C12H13NO5 — CID 3278078

IUPACethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)C(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c1-2-17-11(15)10(14)13-12(16)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyJREYAXFCOGQLSQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.00
Rot. Bonds3

About ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate

ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3278078) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate
PubChem CID3278078
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)C(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c1-2-17-11(15)10(14)13-12(16)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyJREYAXFCOGQLSQ-UHFFFAOYSA-N
XLogP1.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate (CID 3278078) is ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate is CCOC(=O)C(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is JREYAXFCOGQLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-11(15)10(14)13-12(16)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16).
What are the key properties of ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate?
ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 251.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3278078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).