tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid

C11H14FNO3S — CID 89370593

IUPACtert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)F)c1ccsc1
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)13(10(15)16)8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyQSIUOENPKVXNRL-MRVPVSSYSA-N
MW259.30 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid

tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid (PubChem CID 89370593) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid
PubChem CID89370593
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Nametert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)F)c1ccsc1
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)13(10(15)16)8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyQSIUOENPKVXNRL-MRVPVSSYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid (CID 89370593) is tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](C(=O)F)c1ccsc1.
What is the InChIKey of tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid?
The InChIKey is QSIUOENPKVXNRL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-11(2,3)13(10(15)16)8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,15,16)/t8-/m1/s1.
What are the key properties of tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid?
tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid has a molecular weight of 259.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid is sourced from PubChem (CID 89370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).