[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate

C18H18N2O5 — CID 2479585

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)19-17(21)12-25-18(22)11-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyGFFGBPXIADRRMH-CYBMUJFWSA-N
MW342.35 g/mol
LogP2.56
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2479585) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
PubChem CID2479585
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)19-17(21)12-25-18(22)11-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyGFFGBPXIADRRMH-CYBMUJFWSA-N
XLogP2.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398862
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344318
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 46790248
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 42997256
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-chlorophenyl)acetate
CID 2390853
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate (CID 2479585) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate is C[C@@H](NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is GFFGBPXIADRRMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)19-17(21)12-25-18(22)11-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 342.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2479585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).