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

C20H30FNO4S — CID 59234126

IUPACtert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H30FNO4S/c1-20(2,3)26-19(23)22-11-9-15(10-12-22)6-5-13-25-16-7-8-18(27(4)24)17(21)14-16/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyPXSOUNINUARKIY-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.37
Rot. Bonds6

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

tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59234126) has the molecular formula C20H30FNO4S and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
PubChem CID59234126
Molecular FormulaC20H30FNO4S
Molecular Weight399.53 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H30FNO4S/c1-20(2,3)26-19(23)22-11-9-15(10-12-22)6-5-13-25-16-7-8-18(27(4)24)17(21)14-16/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyPXSOUNINUARKIY-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.37
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

tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 59234081
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59233990
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
CID 159636919
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate (CID 59234126) is tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate is CS(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is PXSOUNINUARKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO4S/c1-20(2,3)26-19(23)22-11-9-15(10-12-22)6-5-13-25-16-7-8-18(27(4)24)17(21)14-16/h7-8,14-15H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).