[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate

C13H16N2O5 — CID 7832920

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
SMILESCC(C)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(2)14-12(16)8-20-13(17)7-10-5-3-4-6-11(10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyLXCQPMKIUOJLRN-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.21
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 7832920) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
PubChem CID7832920
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
SMILESCC(C)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(2)14-12(16)8-20-13(17)7-10-5-3-4-6-11(10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyLXCQPMKIUOJLRN-UHFFFAOYSA-N
XLogP1.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.21
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-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398862
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344318
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-[2-(2-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7832893

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate (CID 7832920) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate is CC(C)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is LXCQPMKIUOJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(2)14-12(16)8-20-13(17)7-10-5-3-4-6-11(10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 280.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 7832920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).