tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H29FN2O6S — CID 66800332

IUPACtert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)23-10-7-14(8-11-23)24-12-9-18(19(24)25)29-17-6-5-15(13-16(17)22)31(4,27)28/h5-6,13-14,18H,7-12H2,1-4H3
InChIKeyGKMGJJNUUSVXET-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66800332) has the molecular formula C21H29FN2O6S and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID66800332
Molecular FormulaC21H29FN2O6S
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)23-10-7-14(8-11-23)24-12-9-18(19(24)25)29-17-6-5-15(13-16(17)22)31(4,27)28/h5-6,13-14,18H,7-12H2,1-4H3
InChIKeyGKMGJJNUUSVXET-UHFFFAOYSA-N
XLogP2.61
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 66800332) is tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is GKMGJJNUUSVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)23-10-7-14(8-11-23)24-12-9-18(19(24)25)29-17-6-5-15(13-16(17)22)31(4,27)28/h5-6,13-14,18H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66800332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).