methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate

C13H18ClNO4 — CID 66098501

IUPACmethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CC(CN)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H18ClNO4/c1-17-10-5-4-9(12(14)13(10)19-3)8(7-15)6-11(16)18-2/h4-5,8H,6-7,15H2,1-3H3
InChIKeyNHFALIUNQIFSHG-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.96
Rot. Bonds6

About methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate

methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate (PubChem CID 66098501) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
PubChem CID66098501
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CC(CN)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H18ClNO4/c1-17-10-5-4-9(12(14)13(10)19-3)8(7-15)6-11(16)18-2/h4-5,8H,6-7,15H2,1-3H3
InChIKeyNHFALIUNQIFSHG-UHFFFAOYSA-N
XLogP1.96
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
CID 66097974
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377157
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
2-(butan-2-ylamino)-2-(2-chloro-3,4-dimethoxyphenyl)acetamide
CID 63632739
3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176914
methyl 4-amino-3-(2,4,6-trimethoxyphenyl)butanoate
CID 66096615
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
ethyl 2-(2-chloro-3,4-dimethoxyphenyl)-2-(cyclopropylamino)acetate
CID 63632576
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate?
The IUPAC name of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate (CID 66098501) is methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate?
The canonical SMILES for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate is COC(=O)CC(CN)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate?
The InChIKey is NHFALIUNQIFSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-17-10-5-4-9(12(14)13(10)19-3)8(7-15)6-11(16)18-2/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate?
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate has a molecular weight of 287.74 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 66098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).