methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate

C10H11Cl2NO4 — CID 171864144

IUPACmethyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO4/c1-17-10(16)9(15)8(14)4-2-5(11)7(13)6(12)3-4/h2-3,8-9,14-15H,13H2,1H3
InChIKeyBUSILBJJCSMNOV-UHFFFAOYSA-N
MW280.11 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate

methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864144) has the molecular formula C10H11Cl2NO4 and a molecular weight of 280.11 g/mol. Its IUPAC name is methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
PubChem CID171864144
Molecular FormulaC10H11Cl2NO4
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Namemethyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO4/c1-17-10(16)9(15)8(14)4-2-5(11)7(13)6(12)3-4/h2-3,8-9,14-15H,13H2,1H3
InChIKeyBUSILBJJCSMNOV-UHFFFAOYSA-N
XLogP1.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate (CID 171864144) is methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is BUSILBJJCSMNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4/c1-17-10(16)9(15)8(14)4-2-5(11)7(13)6(12)3-4/h2-3,8-9,14-15H,13H2,1H3.
What are the key properties of methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 280.11 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).