methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate

C12H16N2O5 — CID 55143183

IUPACmethyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-4-3-5-10(11(8)14(16)17)19-7-6-9(13)12(15)18-2/h3-5,9H,6-7,13H2,1-2H3
InChIKeyHFFZAPXCQOOBKF-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate

methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate (PubChem CID 55143183) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
PubChem CID55143183
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-4-3-5-10(11(8)14(16)17)19-7-6-9(13)12(15)18-2/h3-5,9H,6-7,13H2,1-2H3
InChIKeyHFFZAPXCQOOBKF-UHFFFAOYSA-N
XLogP1.17
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.17
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

2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660550
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate?
The IUPAC name of methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate (CID 55143183) is methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate.
What is the SMILES notation for methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate?
The canonical SMILES for methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate is COC(=O)C(N)CCOc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate?
The InChIKey is HFFZAPXCQOOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8-4-3-5-10(11(8)14(16)17)19-7-6-9(13)12(15)18-2/h3-5,9H,6-7,13H2,1-2H3.
What are the key properties of methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate?
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate has a molecular weight of 268.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate is sourced from PubChem (CID 55143183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).