tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate

C16H21FO4 — CID 175538426

IUPACtert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate
SMILESCC(C)(C)OC(=O)OCCCCC(=O)c1ccccc1F
InChIInChI=1S/C16H21FO4/c1-16(2,3)21-15(19)20-11-7-6-10-14(18)12-8-4-5-9-13(12)17/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyAMRPHZPUPXHZQF-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate

tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate (PubChem CID 175538426) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate
PubChem CID175538426
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Nametert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate
SMILESCC(C)(C)OC(=O)OCCCCC(=O)c1ccccc1F
InChIInChI=1S/C16H21FO4/c1-16(2,3)21-15(19)20-11-7-6-10-14(18)12-8-4-5-9-13(12)17/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyAMRPHZPUPXHZQF-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.13
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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Related Compounds

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tert-butyl 3-phenylpropyl carbonate
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tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
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tridecyl 2-fluorobenzoate
CID 579690
4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one
CID 116916536
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
3-methoxypropyl 2-fluorobenzoate
CID 63297243
4-(2-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110407748
1-(2-amino-3-fluorophenyl)hexan-1-one
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1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate?
The IUPAC name of tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate (CID 175538426) is tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate.
What is the SMILES notation for tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate?
The canonical SMILES for tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate is CC(C)(C)OC(=O)OCCCCC(=O)c1ccccc1F.
What is the InChIKey of tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate?
The InChIKey is AMRPHZPUPXHZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-16(2,3)21-15(19)20-11-7-6-10-14(18)12-8-4-5-9-13(12)17/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate?
tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate has a molecular weight of 296.34 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate is sourced from PubChem (CID 175538426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).