tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C15H25FN2O5S — CID 168674673

IUPACtert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C15H25FN2O5S/c1-15(2,3)23-14(20)17-6-4-5-12(9-17)18-8-11(7-13(18)19)10-24(16,21)22/h11-12H,4-10H2,1-3H3
InChIKeyCQVYMXYZVKLHNK-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 168674673) has the molecular formula C15H25FN2O5S and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID168674673
Molecular FormulaC15H25FN2O5S
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C15H25FN2O5S/c1-15(2,3)23-14(20)17-6-4-5-12(9-17)18-8-11(7-13(18)19)10-24(16,21)22/h11-12H,4-10H2,1-3H3
InChIKeyCQVYMXYZVKLHNK-UHFFFAOYSA-N
XLogP1.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate
CID 171524007
Tert-butyl 4-[[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 168672619
tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168674611
tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168674612
tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
CID 168674621
[1-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674626
[1-[2-(2,6-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674627
Tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate
CID 168674670
Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168674671
tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168674672
Tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
CID 168674674
tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 168674675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 168674673) is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CQVYMXYZVKLHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O5S/c1-15(2,3)23-14(20)17-6-4-5-12(9-17)18-8-11(7-13(18)19)10-24(16,21)22/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).