tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate

C19H32FNO6S2 — CID 143159328

IUPACtert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate
SMILESCS(=O)c1ccc(S(=O)CCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1.O.O
InChIInChI=1S/C19H28FNO4S2.2H2O/c1-18(2,3)25-17(22)21-12-9-19(20,10-13-21)11-14-27(24)16-7-5-15(6-8-16)26(4)23;;/h5-8H,9-14H2,1-4H3;2*1H2
InChIKeyUCSBZQLJCOCZEF-UHFFFAOYSA-N
MW453.60 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate

tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate (PubChem CID 143159328) has the molecular formula C19H32FNO6S2 and a molecular weight of 453.60 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate
PubChem CID143159328
Molecular FormulaC19H32FNO6S2
Molecular Weight453.60 g/mol
Exact Mass453.17
IUPAC Nametert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate
SMILESCS(=O)c1ccc(S(=O)CCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1.O.O
InChIInChI=1S/C19H28FNO4S2.2H2O/c1-18(2,3)25-17(22)21-12-9-19(20,10-13-21)11-14-27(24)16-7-5-15(6-8-16)26(4)23;;/h5-8H,9-14H2,1-4H3;2*1H2
InChIKeyUCSBZQLJCOCZEF-UHFFFAOYSA-N
XLogP2.01
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate (CID 143159328) is tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate is CS(=O)c1ccc(S(=O)CCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1.O.O.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate?
The InChIKey is UCSBZQLJCOCZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO4S2.2H2O/c1-18(2,3)25-17(22)21-12-9-19(20,10-13-21)11-14-27(24)16-7-5-15(6-8-16)26(4)23;;/h5-8H,9-14H2,1-4H3;2*1H2.
What are the key properties of tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate?
tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate has a molecular weight of 453.60 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate is sourced from PubChem (CID 143159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).