[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate

C18H18N2O6 — CID 9412966

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-19(2)18(22)17(13-8-4-3-5-9-13)26-16(21)12-25-15-11-7-6-10-14(15)20(23)24/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyFOOHKMFEMCHANO-KRWDZBQOSA-N
MW358.35 g/mol
LogP2.35
Rot. Bonds7

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 9412966) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
PubChem CID9412966
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-19(2)18(22)17(13-8-4-3-5-9-13)26-16(21)12-25-15-11-7-6-10-14(15)20(23)24/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyFOOHKMFEMCHANO-KRWDZBQOSA-N
XLogP2.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.35
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

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 7889857
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7889835
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(4-benzoylphenoxy)acetate
CID 7701818
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate
CID 9416481
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate (CID 9412966) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate is CN(C)C(=O)[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is FOOHKMFEMCHANO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-19(2)18(22)17(13-8-4-3-5-9-13)26-16(21)12-25-15-11-7-6-10-14(15)20(23)24/h3-11,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 9412966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).