tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

C20H25FN2O5 — CID 171527631

IUPACtert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCOc1cc(F)ccc1C(=O)/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-7-16(24)15-6-5-14(21)13-17(15)27-4/h5-8,13H,9-12H2,1-4H3/b8-7+
InChIKeyNIVGANCFZLQGHC-BQYQJAHWSA-N
MW392.43 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (PubChem CID 171527631) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
PubChem CID171527631
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCOc1cc(F)ccc1C(=O)/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-7-16(24)15-6-5-14(21)13-17(15)27-4/h5-8,13H,9-12H2,1-4H3/b8-7+
InChIKeyNIVGANCFZLQGHC-BQYQJAHWSA-N
XLogP2.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 63303231
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tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
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CID 46532921
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CID 171527701
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (CID 171527631) is tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is COc1cc(F)ccc1C(=O)/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The InChIKey is NIVGANCFZLQGHC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-7-16(24)15-6-5-14(21)13-17(15)27-4/h5-8,13H,9-12H2,1-4H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 171527631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).