ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate

C13H18N2O6 — CID 171898019

IUPACethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O6/c1-3-21-11(17)6-10(16)13(18)8-4-7(2)5-9(12(8)14)15(19)20/h4-5,10,13,16,18H,3,6,14H2,1-2H3
InChIKeyRGZSIIVSHITDRB-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.83
Rot. Bonds6

About ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate

ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate (PubChem CID 171898019) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
PubChem CID171898019
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O6/c1-3-21-11(17)6-10(16)13(18)8-4-7(2)5-9(12(8)14)15(19)20/h4-5,10,13,16,18H,3,6,14H2,1-2H3
InChIKeyRGZSIIVSHITDRB-UHFFFAOYSA-N
XLogP0.83
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
CID 171897836
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate (CID 171898019) is ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(C)cc([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate?
The InChIKey is RGZSIIVSHITDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-21-11(17)6-10(16)13(18)8-4-7(2)5-9(12(8)14)15(19)20/h4-5,10,13,16,18H,3,6,14H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate has a molecular weight of 298.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).