tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate

C15H20FNO3 — CID 167460981

IUPACtert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17(9-4-10-18)11-12-5-7-13(16)8-6-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyKYCNZZHJLFROFM-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate

tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate (PubChem CID 167460981) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate
PubChem CID167460981
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17(9-4-10-18)11-12-5-7-13(16)8-6-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyKYCNZZHJLFROFM-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate (CID 167460981) is tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate is CC(C)(C)OC(=O)N(CCC=O)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate?
The InChIKey is KYCNZZHJLFROFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17(9-4-10-18)11-12-5-7-13(16)8-6-12/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate?
tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate has a molecular weight of 281.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 167460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).