tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate

C13H17Cl2NO2 — CID 83226012

IUPACtert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3
InChIKeyFXDJODBCZORANG-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate

tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate (PubChem CID 83226012) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
PubChem CID83226012
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nametert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3
InChIKeyFXDJODBCZORANG-UHFFFAOYSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate (CID 83226012) is tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate is CC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate?
The InChIKey is FXDJODBCZORANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate?
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate has a molecular weight of 290.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 83226012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).