tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate

C20H30FNO5S — CID 16733804

IUPACtert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C20H30FNO5S/c1-20(2,3)27-19(23)22-11-9-15(10-12-22)6-5-13-26-16-7-8-18(17(21)14-16)28(4,24)25/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyHQDHGXPLARSDSG-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (PubChem CID 16733804) has the molecular formula C20H30FNO5S and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
PubChem CID16733804
Molecular FormulaC20H30FNO5S
Molecular Weight415.53 g/mol
Exact Mass415.18
IUPAC Nametert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C20H30FNO5S/c1-20(2,3)27-19(23)22-11-9-15(10-12-22)6-5-13-26-16-7-8-18(17(21)14-16)28(4,24)25/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyHQDHGXPLARSDSG-UHFFFAOYSA-N
XLogP4.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (CID 16733804) is tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is HQDHGXPLARSDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO5S/c1-20(2,3)27-19(23)22-11-9-15(10-12-22)6-5-13-26-16-7-8-18(17(21)14-16)28(4,24)25/h7-8,14-15H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 16733804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).