ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate

C18H20FNO5 — CID 154647421

IUPACethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate
SMILESCCOC(=O)C#CCN(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO5/c1-5-24-15(21)7-6-12-20(17(23)25-18(2,3)4)16(22)13-8-10-14(19)11-9-13/h8-11H,5,12H2,1-4H3
InChIKeyRDKSARZMLNPADE-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.77
Rot. Bonds3

About ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate

ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate (PubChem CID 154647421) has the molecular formula C18H20FNO5 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate
PubChem CID154647421
Molecular FormulaC18H20FNO5
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC Nameethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate
SMILESCCOC(=O)C#CCN(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO5/c1-5-24-15(21)7-6-12-20(17(23)25-18(2,3)4)16(22)13-8-10-14(19)11-9-13/h8-11H,5,12H2,1-4H3
InChIKeyRDKSARZMLNPADE-UHFFFAOYSA-N
XLogP2.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate 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 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate?
The IUPAC name of ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate (CID 154647421) is ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate?
The canonical SMILES for ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate is CCOC(=O)C#CCN(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate?
The InChIKey is RDKSARZMLNPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5/c1-5-24-15(21)7-6-12-20(17(23)25-18(2,3)4)16(22)13-8-10-14(19)11-9-13/h8-11H,5,12H2,1-4H3.
What are the key properties of ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate?
ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate has a molecular weight of 349.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate is sourced from PubChem (CID 154647421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).