ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

C17H22FNO5 — CID 58857948

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CCN(Cc1ccc(F)cc1)C(=O)CC(=O)OCC
InChIInChI=1S/C17H22FNO5/c1-3-23-16(21)9-10-19(15(20)11-17(22)24-4-2)12-13-5-7-14(18)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKNBXNDMFCGOTCH-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.06
Rot. Bonds9

About ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (PubChem CID 58857948) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
PubChem CID58857948
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CCN(Cc1ccc(F)cc1)C(=O)CC(=O)OCC
InChIInChI=1S/C17H22FNO5/c1-3-23-16(21)9-10-19(15(20)11-17(22)24-4-2)12-13-5-7-14(18)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKNBXNDMFCGOTCH-UHFFFAOYSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (CID 58857948) is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is CCOC(=O)CCN(Cc1ccc(F)cc1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The InChIKey is KNBXNDMFCGOTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-3-23-16(21)9-10-19(15(20)11-17(22)24-4-2)12-13-5-7-14(18)8-6-13/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate has a molecular weight of 339.36 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is sourced from PubChem (CID 58857948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).