tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate

C20H30FNO3 — CID 143553498

IUPACtert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30FNO3/c1-20(2,3)25-19(23)22-11-9-15(10-12-22)18-8-7-17(21)14-16(18)6-5-13-24-4/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyFGHGNPYGOPJYRS-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate (PubChem CID 143553498) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate
PubChem CID143553498
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30FNO3/c1-20(2,3)25-19(23)22-11-9-15(10-12-22)18-8-7-17(21)14-16(18)6-5-13-24-4/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyFGHGNPYGOPJYRS-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate (CID 143553498) is tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate is COCCCc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate?
The InChIKey is FGHGNPYGOPJYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-20(2,3)25-19(23)22-11-9-15(10-12-22)18-8-7-17(21)14-16(18)6-5-13-24-4/h7-8,14-15H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 143553498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).