methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate

C12H14N2O4 — CID 171895559

IUPACmethyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-18-11(16)5-10(15)12(17)7-2-3-9(14)8(4-7)6-13/h2-4,10,12,15,17H,5,14H2,1H3
InChIKeyWVGVAYDJYRSYOF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.10
Rot. Bonds4

About methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate

methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate (PubChem CID 171895559) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
PubChem CID171895559
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-18-11(16)5-10(15)12(17)7-2-3-9(14)8(4-7)6-13/h2-4,10,12,15,17H,5,14H2,1H3
InChIKeyWVGVAYDJYRSYOF-UHFFFAOYSA-N
XLogP0.10
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896231
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834142
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate (CID 171895559) is methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(N)c(C#N)c1.
What is the InChIKey of methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate?
The InChIKey is WVGVAYDJYRSYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-11(16)5-10(15)12(17)7-2-3-9(14)8(4-7)6-13/h2-4,10,12,15,17H,5,14H2,1H3.
What are the key properties of methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate has a molecular weight of 250.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).