N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide

C13H15FN2O6S — CID 2638344

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15FN2O6S/c1-15(10-4-5-23(20,21)8-10)13(17)7-22-12-6-9(14)2-3-11(12)16(18)19/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeySRASLXMWJGBQMM-SNVBAGLBSA-N
MW346.34 g/mol
LogP0.76
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide (PubChem CID 2638344) has the molecular formula C13H15FN2O6S and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
PubChem CID2638344
Molecular FormulaC13H15FN2O6S
Molecular Weight346.34 g/mol
Exact Mass346.06
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15FN2O6S/c1-15(10-4-5-23(20,21)8-10)13(17)7-22-12-6-9(14)2-3-11(12)16(18)19/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeySRASLXMWJGBQMM-SNVBAGLBSA-N
XLogP0.76
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-phenylacetamide
CID 2690888
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
2-(5-fluoro-2-nitrophenoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570004
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide (CID 2638344) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide is CN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The InChIKey is SRASLXMWJGBQMM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15FN2O6S/c1-15(10-4-5-23(20,21)8-10)13(17)7-22-12-6-9(14)2-3-11(12)16(18)19/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide has a molecular weight of 346.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 2638344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).