tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C19H27FN2O4S — CID 146373088

IUPACtert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C19H27FN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyCFMQZPBPJJXUPS-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146373088) has the molecular formula C19H27FN2O4S and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146373088
Molecular FormulaC19H27FN2O4S
Molecular Weight398.50 g/mol
Exact Mass398.17
IUPAC Nametert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C19H27FN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyCFMQZPBPJJXUPS-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
Tert-butyl 4-[(benzylsulfonyl)carbamoyl]piperidine-1-carboxylate
CID 44389190
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
Tert-butyl 4-(2-((3-fluorophenyl)methylsulfonamido)ethyl)piperazine-1-carboxylate
CID 49677441
N-[(1-t-Butoxycarbonyl-4-phenylpiperidin-4-yl)methyl]methanesulfonamide
CID 11537936
Tert-butyl 4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]piperazine-1-carboxylate
CID 45898190
Methyl 4-{[(3-fluorophenyl)methanesulfonamido]methyl}piperidine-1-carboxylate
CID 49684891
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-{[(methanesulfonyl)oxy]methyl}piperidine-1-carboxylate
CID 10667947
tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 11069129
tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
CID 11692770
4-((n-((4-Fluorophenyl)sulfonyl)-n-methylamino)methyl)-1-tert-butoxycarbonylpiperidine
CID 18374763
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146373088) is tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is CFMQZPBPJJXUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4S/c1-19(2,3)26-18(23)21-12-17(13-21)27(24,25)22-10-8-15(9-11-22)14-4-6-16(20)7-5-14/h4-7,15,17H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146373088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).