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

C16H27FN2O5S — CID 168675080

IUPACtert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-6-4-12(5-7-18)9-19-10-13(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyUTGHPAHJICGUBT-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.78
Rot. Bonds4

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

tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 168675080) has the molecular formula C16H27FN2O5S and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID168675080
Molecular FormulaC16H27FN2O5S
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-6-4-12(5-7-18)9-19-10-13(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyUTGHPAHJICGUBT-UHFFFAOYSA-N
XLogP1.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 168675080) is tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UTGHPAHJICGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-6-4-12(5-7-18)9-19-10-13(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168675080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).