methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride

C10H12Cl3NO2 — CID 44630877

IUPACmethyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C10H11Cl2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H
InChIKeyDJSSFGWNYRSXFO-UHFFFAOYSA-N
MW284.57 g/mol
LogP2.98
Rot. Bonds3

About methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride

methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride (PubChem CID 44630877) has the molecular formula C10H12Cl3NO2 and a molecular weight of 284.57 g/mol. Its IUPAC name is methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
PubChem CID44630877
Molecular FormulaC10H12Cl3NO2
Molecular Weight284.57 g/mol
Exact Mass282.99
IUPAC Namemethyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C10H11Cl2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H
InChIKeyDJSSFGWNYRSXFO-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride
CID 170920851
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride (CID 44630877) is methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride is COC(=O)CC(N)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride?
The InChIKey is DJSSFGWNYRSXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H.
What are the key properties of methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride?
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride has a molecular weight of 284.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 44630877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).