ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate

C20H22N2O9 — CID 143521779

IUPACethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O9/c1-3-29-18(25)20(2,11-13-7-8-16(23)17(24)10-13)21-19(26)31-15-6-4-5-14(9-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,26)
InChIKeyFSAOMDVQPKRXTJ-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.46
Rot. Bonds9

About ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate

ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate (PubChem CID 143521779) has the molecular formula C20H22N2O9 and a molecular weight of 434.40 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate
PubChem CID143521779
Molecular FormulaC20H22N2O9
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O9/c1-3-29-18(25)20(2,11-13-7-8-16(23)17(24)10-13)21-19(26)31-15-6-4-5-14(9-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,26)
InChIKeyFSAOMDVQPKRXTJ-UHFFFAOYSA-N
XLogP2.46
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
CID 143521762
(3-methoxyphenyl)methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
CID 91488477
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate (CID 143521779) is ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate is CCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate?
The InChIKey is FSAOMDVQPKRXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O9/c1-3-29-18(25)20(2,11-13-7-8-16(23)17(24)10-13)21-19(26)31-15-6-4-5-14(9-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,26).
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate has a molecular weight of 434.40 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate is sourced from PubChem (CID 143521779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).