tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate

C13H19FN2O4S — CID 90307526

IUPACtert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CSC2=O)C(F)C1
InChIInChI=1S/C13H19FN2O4S/c1-13(2,3)20-11(18)15-5-4-9(8(14)6-15)16-10(17)7-21-12(16)19/h8-9H,4-7H2,1-3H3
InChIKeyZGUAKFBJIDFEFD-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 90307526) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID90307526
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Nametert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CSC2=O)C(F)C1
InChIInChI=1S/C13H19FN2O4S/c1-13(2,3)20-11(18)15-5-4-9(8(14)6-15)16-10(17)7-21-12(16)19/h8-9H,4-7H2,1-3H3
InChIKeyZGUAKFBJIDFEFD-UHFFFAOYSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate (CID 90307526) is tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)CSC2=O)C(F)C1.
What is the InChIKey of tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZGUAKFBJIDFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-13(2,3)20-11(18)15-5-4-9(8(14)6-15)16-10(17)7-21-12(16)19/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 90307526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).