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

C21H32FNO3S — CID 59234131

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H32FNO3S/c1-21(2,3)26-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(27(4)25)18(22)15-17/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyDJUPPINHTBTSOU-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.92
Rot. Bonds6

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate (PubChem CID 59234131) has the molecular formula C21H32FNO3S and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate
PubChem CID59234131
Molecular FormulaC21H32FNO3S
Molecular Weight397.56 g/mol
Exact Mass397.21
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H32FNO3S/c1-21(2,3)26-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(27(4)25)18(22)15-17/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyDJUPPINHTBTSOU-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.92
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-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate (CID 59234131) is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate is CS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate?
The InChIKey is DJUPPINHTBTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO3S/c1-21(2,3)26-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(27(4)25)18(22)15-17/h9-10,15-16H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).