tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate

C13H23FN2O4S — CID 171524007

IUPACtert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C13H23FN2O4S/c1-13(2,3)20-12(17)15-8-10(14)7-11(9-15)16-5-4-6-21(16,18)19/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyKNSHSRVFWHWWDJ-QWRGUYRKSA-N
MW322.40 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate (PubChem CID 171524007) has the molecular formula C13H23FN2O4S and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate
PubChem CID171524007
Molecular FormulaC13H23FN2O4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C13H23FN2O4S/c1-13(2,3)20-12(17)15-8-10(14)7-11(9-15)16-5-4-6-21(16,18)19/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyKNSHSRVFWHWWDJ-QWRGUYRKSA-N
XLogP1.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate (CID 171524007) is tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](N2CCCS2(=O)=O)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate?
The InChIKey is KNSHSRVFWHWWDJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23FN2O4S/c1-13(2,3)20-12(17)15-8-10(14)7-11(9-15)16-5-4-6-21(16,18)19/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 171524007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).