tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate

C24H28F3NO4S — CID 175500183

IUPACtert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H28F3NO4S/c1-24(2,3)32-23(29)28-10-6-9-21(33(4,30)31)20(28)13-15-7-5-8-19(22(15)27)16-11-17(25)14-18(26)12-16/h5,7-8,11-12,14,20-21H,6,9-10,13H2,1-4H3/t20-,21-/m0/s1
InChIKeyXXDZCYPMDYHRAG-SFTDATJTSA-N
MW483.55 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate

tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate (PubChem CID 175500183) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate
PubChem CID175500183
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Nametert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H28F3NO4S/c1-24(2,3)32-23(29)28-10-6-9-21(33(4,30)31)20(28)13-15-7-5-8-19(22(15)27)16-11-17(25)14-18(26)12-16/h5,7-8,11-12,14,20-21H,6,9-10,13H2,1-4H3/t20-,21-/m0/s1
InChIKeyXXDZCYPMDYHRAG-SFTDATJTSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl)benzylthiomethyl]piperidine
CID 22922286
1-t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl)benzylsulphinylmethyl]piperidine
CID 22922305
1t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl) benzylsulphonyl methyl]piperidine
CID 22922306
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594867
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylsulfinyl)piperidine
CID 53770744
Butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate
CID 54494827
Tert-butyl 4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperidine-1-carboxylate
CID 57883335
tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfonyl]-2-methylpyrrolidine-1-carboxylate
CID 67651484
Tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate
CID 71023629
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate
CID 87844529
Tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-4-phenylpiperidine-1-carboxylate
CID 88425416

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate (CID 175500183) is tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](S(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate?
The InChIKey is XXDZCYPMDYHRAG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c1-24(2,3)32-23(29)28-10-6-9-21(33(4,30)31)20(28)13-15-7-5-8-19(22(15)27)16-11-17(25)14-18(26)12-16/h5,7-8,11-12,14,20-21H,6,9-10,13H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 175500183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).