tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine

C17H26FNO3 — CID 175323964

IUPACtert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine
SMILESCC(C)(C)OC=O.COc1ccc(C2CCN(F)CC2)cc1
InChIInChI=1S/C12H16FNO.C5H10O2/c1-15-12-4-2-10(3-5-12)11-6-8-14(13)9-7-11;1-5(2,3)7-4-6/h2-5,11H,6-9H2,1H3;4H,1-3H3
InChIKeyATDOCJUAZVGHGV-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine

tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine (PubChem CID 175323964) has the molecular formula C17H26FNO3 and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine.

Molecular Properties

Compound Nametert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine
PubChem CID175323964
Molecular FormulaC17H26FNO3
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Nametert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine
SMILESCC(C)(C)OC=O.COc1ccc(C2CCN(F)CC2)cc1
InChIInChI=1S/C12H16FNO.C5H10O2/c1-15-12-4-2-10(3-5-12)11-6-8-14(13)9-7-11;1-5(2,3)7-4-6/h2-5,11H,6-9H2,1H3;4H,1-3H3
InChIKeyATDOCJUAZVGHGV-UHFFFAOYSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine?
The IUPAC name of tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine (CID 175323964) is tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine.
What is the SMILES notation for tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine?
The canonical SMILES for tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine is CC(C)(C)OC=O.COc1ccc(C2CCN(F)CC2)cc1.
What is the InChIKey of tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine?
The InChIKey is ATDOCJUAZVGHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.C5H10O2/c1-15-12-4-2-10(3-5-12)11-6-8-14(13)9-7-11;1-5(2,3)7-4-6/h2-5,11H,6-9H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine?
tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine has a molecular weight of 311.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine is sourced from PubChem (CID 175323964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).