methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate

C12H14N2O6 — CID 60637868

IUPACmethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-8(12(16)19-2)13-11(15)7-20-10-6-4-3-5-9(10)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyYTRXTQISBLMLKM-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.65
Rot. Bonds6

About methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate

methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate (PubChem CID 60637868) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
PubChem CID60637868
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-8(12(16)19-2)13-11(15)7-20-10-6-4-3-5-9(10)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyYTRXTQISBLMLKM-UHFFFAOYSA-N
XLogP0.65
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
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-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
2-(2-nitrophenoxy)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 8700559
2-(2-nitrophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700556
(2R)-N'-[2-(2-methoxyphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206073
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-nitrophenoxy)acetamide;hydrochloride
CID 119606865
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
CID 7819293
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate (CID 60637868) is methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate is COC(=O)C(C)NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate?
The InChIKey is YTRXTQISBLMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8(12(16)19-2)13-11(15)7-20-10-6-4-3-5-9(10)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate?
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 60637868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).