tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate

C13H19FN2O3S — CID 58126696

IUPACtert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)C(CCF)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H19FN2O3S/c1-8(17)9(5-6-14)10-7-20-11(15-10)16-12(18)19-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,15,16,18)
InChIKeyKLVUHNOQRNGVKG-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 58126696) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID58126696
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Nametert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)C(CCF)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H19FN2O3S/c1-8(17)9(5-6-14)10-7-20-11(15-10)16-12(18)19-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,15,16,18)
InChIKeyKLVUHNOQRNGVKG-UHFFFAOYSA-N
XLogP3.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate (CID 58126696) is tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate is CC(=O)C(CCF)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is KLVUHNOQRNGVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-8(17)9(5-6-14)10-7-20-11(15-10)16-12(18)19-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,15,16,18).
What are the key properties of tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-fluoro-4-oxopentan-3-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58126696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).