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

C12H16N2O7 — CID 171896493

IUPACmethyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O7/c1-20-6-3-7(11(13)8(4-6)14(18)19)12(17)9(15)5-10(16)21-2/h3-4,9,12,15,17H,5,13H2,1-2H3
InChIKeyUGLFPHBLKOMNQA-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.14
Rot. Bonds6

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

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896493) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
PubChem CID171896493
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namemethyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O7/c1-20-6-3-7(11(13)8(4-6)14(18)19)12(17)9(15)5-10(16)21-2/h3-4,9,12,15,17H,5,13H2,1-2H3
InChIKeyUGLFPHBLKOMNQA-UHFFFAOYSA-N
XLogP0.14
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887536
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate (CID 171896493) is methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N.
What is the InChIKey of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate?
The InChIKey is UGLFPHBLKOMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-20-6-3-7(11(13)8(4-6)14(18)19)12(17)9(15)5-10(16)21-2/h3-4,9,12,15,17H,5,13H2,1-2H3.
What are the key properties of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate?
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate has a molecular weight of 300.27 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).