tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate

C18H24FNO4 — CID 166585711

IUPACtert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate
SMILESCC(=O)N(CCCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-13(21)20(17(23)24-18(2,3)4)12-6-5-7-16(22)14-8-10-15(19)11-9-14/h8-11H,5-7,12H2,1-4H3
InChIKeyDGRUPNRJFOQSFM-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate

tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate (PubChem CID 166585711) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate
PubChem CID166585711
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate
SMILESCC(=O)N(CCCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-13(21)20(17(23)24-18(2,3)4)12-6-5-7-16(22)14-8-10-15(19)11-9-14/h8-11H,5-7,12H2,1-4H3
InChIKeyDGRUPNRJFOQSFM-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate (CID 166585711) is tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate is CC(=O)N(CCCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate?
The InChIKey is DGRUPNRJFOQSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-13(21)20(17(23)24-18(2,3)4)12-6-5-7-16(22)14-8-10-15(19)11-9-14/h8-11H,5-7,12H2,1-4H3.
What are the key properties of tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate?
tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate has a molecular weight of 337.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate is sourced from PubChem (CID 166585711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).