ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate

C17H23NO6 — CID 54758795

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate
SMILESCCOC(=O)CCN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyVEPJDXJBPAPOJL-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.14
Rot. Bonds9

About ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate

ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate (PubChem CID 54758795) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate
PubChem CID54758795
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate
SMILESCCOC(=O)CCN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyVEPJDXJBPAPOJL-UHFFFAOYSA-N
XLogP2.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate (CID 54758795) is ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate is CCOC(=O)CCN(CC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate?
The InChIKey is VEPJDXJBPAPOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate?
ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate has a molecular weight of 337.37 g/mol, XLogP of 2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 54758795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).