tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate

C11H14FNO3S — CID 76605358

IUPACtert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)F)c1ccsc1
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)16-10(15)13-8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,13,15)
InChIKeyNVKPYHAZYBLCQQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate

tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate (PubChem CID 76605358) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate
PubChem CID76605358
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Nametert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)F)c1ccsc1
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)16-10(15)13-8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,13,15)
InChIKeyNVKPYHAZYBLCQQ-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha-(((1,1-Dimethylethoxy)carbonyl)amino)-3-thiopheneacetic acid
CID 2734582
Boc-(S)-3-Thienylglycine
CID 7023004
tert-butyl N-[(2S)-1-[(2-thiophen-3-ylacetyl)amino]propan-2-yl]carbamate
CID 99842495
(R)-tert-butyl 2-fluoro-2 oxo-1-(thiophen-3-yl)ethylcarbamate
CID 57788121
tert-butyl-[(1R)-2-fluoro-2-oxo-1-thiophen-3-ylethyl]carbamic acid
CID 89370593
(2-Fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid
CID 90706487
2,2,2-trifluoroethyl N-(1-thiophen-3-ylethyl)carbamate
CID 65173850
tert-butyl N-[2,2-difluoro-3-(1-thiophen-3-ylethylamino)propyl]carbamate
CID 104955570
2-fluoro-2-methyl-N-(1-thiophen-3-ylethyl)propanamide
CID 130507532
(R)-2-((tert-Butoxycarbonyl)amino)-2-(thiophen-3-yl)acetic acid
CID 7023006
tert-butyl N-[2-oxo-3-(thiophen-3-yl)propyl]carbamate
CID 57822622
tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate
CID 59393627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate (CID 76605358) is tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate is CC(C)(C)OC(=O)NC(C(=O)F)c1ccsc1.
What is the InChIKey of tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate?
The InChIKey is NVKPYHAZYBLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-11(2,3)16-10(15)13-8(9(12)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate?
tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate has a molecular weight of 259.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate is sourced from PubChem (CID 76605358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).