tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate

C20H26FNO4 — CID 69448029

IUPACtert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FNO4/c1-20(2,3)26-19(25)22-10-8-15(9-11-22)18(24)13-17(23)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyILPGXESEQTUAEU-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate (PubChem CID 69448029) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
PubChem CID69448029
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FNO4/c1-20(2,3)26-19(25)22-10-8-15(9-11-22)18(24)13-17(23)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyILPGXESEQTUAEU-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
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CID 97057086
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate
CID 158507429
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate (CID 69448029) is tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CC(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate?
The InChIKey is ILPGXESEQTUAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-20(2,3)26-19(25)22-10-8-15(9-11-22)18(24)13-17(23)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69448029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).