tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate

C20H28FNO4S — CID 174466609

IUPACtert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate
SMILESC=CC(c1ccccc1F)S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28FNO4S/c1-5-18(16-8-6-7-9-17(16)21)27(24,25)14-15-10-12-22(13-11-15)19(23)26-20(2,3)4/h5-9,15,18H,1,10-14H2,2-4H3
InChIKeyJUIMMAYLYMKPGA-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate (PubChem CID 174466609) has the molecular formula C20H28FNO4S and a molecular weight of 397.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate
PubChem CID174466609
Molecular FormulaC20H28FNO4S
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate
SMILESC=CC(c1ccccc1F)S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28FNO4S/c1-5-18(16-8-6-7-9-17(16)21)27(24,25)14-15-10-12-22(13-11-15)19(23)26-20(2,3)4/h5-9,15,18H,1,10-14H2,2-4H3
InChIKeyJUIMMAYLYMKPGA-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]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

tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
CID 135078914
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate (CID 174466609) is tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate is C=CC(c1ccccc1F)S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is JUIMMAYLYMKPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO4S/c1-5-18(16-8-6-7-9-17(16)21)27(24,25)14-15-10-12-22(13-11-15)19(23)26-20(2,3)4/h5-9,15,18H,1,10-14H2,2-4H3.
What are the key properties of tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 397.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174466609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).