tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate

C13H17F2NO3S — CID 134861948

IUPACtert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate
SMILESCC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C13H17F2NO3S/c1-8(17)13(14,15)10(9-6-5-7-20-9)16-11(18)19-12(2,3)4/h5-7,10H,1-4H3,(H,16,18)
InChIKeyWYNPLNWMADVUQS-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate

tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate (PubChem CID 134861948) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate
PubChem CID134861948
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Nametert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate
SMILESCC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C13H17F2NO3S/c1-8(17)13(14,15)10(9-6-5-7-20-9)16-11(18)19-12(2,3)4/h5-7,10H,1-4H3,(H,16,18)
InChIKeyWYNPLNWMADVUQS-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate (CID 134861948) is tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate is CC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate?
The InChIKey is WYNPLNWMADVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-8(17)13(14,15)10(9-6-5-7-20-9)16-11(18)19-12(2,3)4/h5-7,10H,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate?
tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate has a molecular weight of 305.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate is sourced from PubChem (CID 134861948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).