2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide

C14H18N2O6S — CID 95234166

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c17-14(9-11-5-8-23(20,21)10-11)15-6-7-22-13-3-1-12(2-4-13)16(18)19/h1-4,11H,5-10H2,(H,15,17)/t11-/m0/s1
InChIKeyYAGSOXWGVYNFNI-NSHDSACASA-N
MW342.37 g/mol
LogP0.91
Rot. Bonds7

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide (PubChem CID 95234166) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide
PubChem CID95234166
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c17-14(9-11-5-8-23(20,21)10-11)15-6-7-22-13-3-1-12(2-4-13)16(18)19/h1-4,11H,5-10H2,(H,15,17)/t11-/m0/s1
InChIKeyYAGSOXWGVYNFNI-NSHDSACASA-N
XLogP0.91
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60747544
N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 51923904
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
CID 2949061
(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione
CID 158521761
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
N-[2-(4-aminophenoxy)ethyl]-2-cycloheptylacetamide
CID 114457049
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide (CID 95234166) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)NCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide?
The InChIKey is YAGSOXWGVYNFNI-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O6S/c17-14(9-11-5-8-23(20,21)10-11)15-6-7-22-13-3-1-12(2-4-13)16(18)19/h1-4,11H,5-10H2,(H,15,17)/t11-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide has a molecular weight of 342.37 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide is sourced from PubChem (CID 95234166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).