tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate

C13H17Cl2NO2 — CID 131875698

IUPACtert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1
InChIKeyPRHYOWCKSNTRTN-LLVKDONJSA-N
MW290.19 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate

tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate (PubChem CID 131875698) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
PubChem CID131875698
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nametert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1
InChIKeyPRHYOWCKSNTRTN-LLVKDONJSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165342440
tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 122699768
tert-butyl 3-amino-3-(5-ethoxy-3-pyridinyl)propanoate
CID 20674687
tert-butyl 3,3-diaminopropanoate
CID 57031897
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 22608546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate?
The IUPAC name of tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate (CID 131875698) is tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate is CC(C)(C)OC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate?
The InChIKey is PRHYOWCKSNTRTN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate?
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate has a molecular weight of 290.19 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 131875698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).