methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate

C11H14ClNO4 — CID 171895291

IUPACmethyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClNO4/c1-17-10(15)5-9(14)11(16)7-4-6(12)2-3-8(7)13/h2-4,9,11,14,16H,5,13H2,1H3
InChIKeyFZTQKIROYCOHHL-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.88
Rot. Bonds4

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

methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171895291) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
PubChem CID171895291
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClNO4/c1-17-10(15)5-9(14)11(16)7-4-6(12)2-3-8(7)13/h2-4,9,11,14,16H,5,13H2,1H3
InChIKeyFZTQKIROYCOHHL-UHFFFAOYSA-N
XLogP0.88
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.88
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 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
CID 171895389
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate (CID 171895291) is methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(Cl)ccc1N.
What is the InChIKey of methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is FZTQKIROYCOHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-17-10(15)5-9(14)11(16)7-4-6(12)2-3-8(7)13/h2-4,9,11,14,16H,5,13H2,1H3.
What are the key properties of methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 259.69 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).