tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate

C15H20FNO3 — CID 102544444

IUPACtert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-4-5-13(18)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyCBHLIIKBPJLTCH-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate (PubChem CID 102544444) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate
PubChem CID102544444
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-4-5-13(18)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyCBHLIIKBPJLTCH-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate (CID 102544444) is tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate?
The InChIKey is CBHLIIKBPJLTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-4-5-13(18)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 102544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).