tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate

C20H30FNO4S — CID 18374747

IUPACtert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(C)(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FNO4S/c1-19(2,3)26-18(23)22-12-10-15(11-13-22)14-20(4,5)27(24,25)17-8-6-16(21)7-9-17/h6-9,15H,10-14H2,1-5H3
InChIKeyAETHURODHLJTJO-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate (PubChem CID 18374747) has the molecular formula C20H30FNO4S and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
PubChem CID18374747
Molecular FormulaC20H30FNO4S
Molecular Weight399.53 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(C)(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FNO4S/c1-19(2,3)26-18(23)22-12-10-15(11-13-22)14-20(4,5)27(24,25)17-8-6-16(21)7-9-17/h6-9,15H,10-14H2,1-5H3
InChIKeyAETHURODHLJTJO-UHFFFAOYSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
Cyclohex-3-en-1-yl(3-((4-fluorophenyl)sulfonyl)piperidin-1-yl)methanone
CID 73168095
1-O-tert-butyl 4-O-ethyl 4-(4-fluorophenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 11517244
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42643314
Tert-butyl 4-[(3,4-difluorophenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 45906494
3-(4-Fluorophenyl)sulfonyl-1-(4-methoxypiperidin-1-yl)-2-methylpropan-1-one
CID 71856980
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate (CID 18374747) is tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(C)(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate?
The InChIKey is AETHURODHLJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO4S/c1-19(2,3)26-18(23)22-12-10-15(11-13-22)14-20(4,5)27(24,25)17-8-6-16(21)7-9-17/h6-9,15H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate is sourced from PubChem (CID 18374747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).