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

C14H23FN2O5S — CID 168674672

IUPACtert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H23FN2O5S/c1-14(2,3)22-13(19)16-5-4-11(8-16)17-7-10(6-12(17)18)9-23(15,20)21/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1
InChIKeyPKOOWNUQXACYHC-RRKGBCIJSA-N
MW350.41 g/mol
LogP1.14
Rot. Bonds3

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

tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 168674672) has the molecular formula C14H23FN2O5S and a molecular weight of 350.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID168674672
Molecular FormulaC14H23FN2O5S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Nametert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H23FN2O5S/c1-14(2,3)22-13(19)16-5-4-11(8-16)17-7-10(6-12(17)18)9-23(15,20)21/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1
InChIKeyPKOOWNUQXACYHC-RRKGBCIJSA-N
XLogP1.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 168674672) is tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is PKOOWNUQXACYHC-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H23FN2O5S/c1-14(2,3)22-13(19)16-5-4-11(8-16)17-7-10(6-12(17)18)9-23(15,20)21/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168674672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).