tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate

C13H21FN2O6S — CID 168713024

IUPACtert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CC(S(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H21FN2O6S/c1-13(2,3)22-12(19)15-6-9(10(17)7-15)16-5-8(4-11(16)18)23(14,20)21/h8-10,17H,4-7H2,1-3H3
InChIKeyIYCVGCMRNYTABE-UHFFFAOYSA-N
MW352.38 g/mol
LogP-0.13
Rot. Bonds2

About tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 168713024) has the molecular formula C13H21FN2O6S and a molecular weight of 352.38 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID168713024
Molecular FormulaC13H21FN2O6S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Nametert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CC(S(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H21FN2O6S/c1-13(2,3)22-12(19)15-6-9(10(17)7-15)16-5-8(4-11(16)18)23(14,20)21/h8-10,17H,4-7H2,1-3H3
InChIKeyIYCVGCMRNYTABE-UHFFFAOYSA-N
XLogP-0.13
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168711018
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 168713473
tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846452
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl (4R)-3-(4,5-dichloroimidazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846230
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168713733
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 168713024) is tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(N2CC(S(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IYCVGCMRNYTABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O6S/c1-13(2,3)22-12(19)15-6-9(10(17)7-15)16-5-8(4-11(16)18)23(14,20)21/h8-10,17H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 352.38 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 168713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).