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

C14H23FN2O6S — CID 168674620

IUPACtert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H23FN2O6S/c1-14(2,3)23-13(20)16-6-10(11(18)7-16)17-5-9(4-12(17)19)8-24(15,21)22/h9-11,18H,4-8H2,1-3H3
InChIKeyVPPYPQMWHVRJAR-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.11
Rot. Bonds3

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

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 168674620) has the molecular formula C14H23FN2O6S and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID168674620
Molecular FormulaC14H23FN2O6S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H23FN2O6S/c1-14(2,3)23-13(20)16-6-10(11(18)7-16)17-5-9(4-12(17)19)8-24(15,21)22/h9-11,18H,4-8H2,1-3H3
InChIKeyVPPYPQMWHVRJAR-UHFFFAOYSA-N
XLogP0.11
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 168674620) is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is VPPYPQMWHVRJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O6S/c1-14(2,3)23-13(20)16-6-10(11(18)7-16)17-5-9(4-12(17)19)8-24(15,21)22/h9-11,18H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 168674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).