tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate

C20H28FNO4S — CID 174466608

IUPACtert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)CC(F)=Cc2ccccc2)CC1
InChIInChI=1S/C20H28FNO4S/c1-20(2,3)26-19(23)22-11-9-17(10-12-22)14-27(24,25)15-18(21)13-16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3
InChIKeyWBIGXXNOCUZWGB-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 174466608) has the molecular formula C20H28FNO4S and a molecular weight of 397.51 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID174466608
Molecular FormulaC20H28FNO4S
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)CC(F)=Cc2ccccc2)CC1
InChIInChI=1S/C20H28FNO4S/c1-20(2,3)26-19(23)22-11-9-17(10-12-22)14-27(24,25)15-18(21)13-16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3
InChIKeyWBIGXXNOCUZWGB-UHFFFAOYSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 6488979
Tert-butyl 4-[(benzylsulfonyl)carbamoyl]piperidine-1-carboxylate
CID 44389190
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
CID 1474746
1-[3-(Benzylsulfonyl)propanoyl]-3-methylpiperidine
CID 2975730
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
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-2,2-dimethyl-1-propanone
CID 3598781
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate (CID 174466608) is tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)CC(F)=Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is WBIGXXNOCUZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO4S/c1-20(2,3)26-19(23)22-11-9-17(10-12-22)14-27(24,25)15-18(21)13-16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 397.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174466608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).