ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate

C13H18ClNO5 — CID 171897865

IUPACethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(OC)c(N)cc1Cl
InChIInChI=1S/C13H18ClNO5/c1-3-20-12(17)6-10(16)13(18)7-4-11(19-2)9(15)5-8(7)14/h4-5,10,13,16,18H,3,6,15H2,1-2H3
InChIKeyREWUEGIXBHCXJC-UHFFFAOYSA-N
MW303.74 g/mol
LogP1.28
Rot. Bonds6

About ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897865) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171897865
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Nameethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(OC)c(N)cc1Cl
InChIInChI=1S/C13H18ClNO5/c1-3-20-12(17)6-10(16)13(18)7-4-11(19-2)9(15)5-8(7)14/h4-5,10,13,16,18H,3,6,15H2,1-2H3
InChIKeyREWUEGIXBHCXJC-UHFFFAOYSA-N
XLogP1.28
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 51.28
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

ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate (CID 171897865) is ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(OC)c(N)cc1Cl.
What is the InChIKey of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is REWUEGIXBHCXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5/c1-3-20-12(17)6-10(16)13(18)7-4-11(19-2)9(15)5-8(7)14/h4-5,10,13,16,18H,3,6,15H2,1-2H3.
What are the key properties of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 303.74 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).