tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate

C17H23FN2O5S — CID 168675104

IUPACtert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(22)19-14-6-4-12(5-7-14)9-20-10-13(8-15(20)21)11-26(18,23)24/h4-7,13H,8-11H2,1-3H3,(H,19,22)
InChIKeyNWRXLKGHGWHMMC-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate (PubChem CID 168675104) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
PubChem CID168675104
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Nametert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(22)19-14-6-4-12(5-7-14)9-20-10-13(8-15(20)21)11-26(18,23)24/h4-7,13H,8-11H2,1-3H3,(H,19,22)
InChIKeyNWRXLKGHGWHMMC-UHFFFAOYSA-N
XLogP2.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate with MolForge

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Related Compounds

S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666266
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropyl]carbamate
CID 168674722
(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
tert-butyl N-[2-[[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168680586
N-[4-[[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]acetamide
CID 168662043
[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676592
N-[4-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylsulfamoyl]phenyl]acetamide
CID 16919881
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate
CID 168683912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate (CID 168675104) is tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate?
The InChIKey is NWRXLKGHGWHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(22)19-14-6-4-12(5-7-14)9-20-10-13(8-15(20)21)11-26(18,23)24/h4-7,13H,8-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 168675104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).