methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride

C14H22Cl2N2O2 — CID 171250566

IUPACmethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl
InChIInChI=1S/C14H21ClN2O2.ClH/c1-14(2,13(18)19-5)12(16)10-7-6-9(17(3)4)8-11(10)15;/h6-8,12H,16H2,1-5H3;1H/t12-;/m0./s1
InChIKeyQHTHKCNXSMXICE-YDALLXLXSA-N
MW321.25 g/mol
LogP3.03
Rot. Bonds4

About methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171250566) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID171250566
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Namemethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl
InChIInChI=1S/C14H21ClN2O2.ClH/c1-14(2,13(18)19-5)12(16)10-7-6-9(17(3)4)8-11(10)15;/h6-8,12H,16H2,1-5H3;1H/t12-;/m0./s1
InChIKeyQHTHKCNXSMXICE-YDALLXLXSA-N
XLogP3.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171250576
(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
CID 171243846
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
CID 171250563
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride (CID 171250566) is methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is QHTHKCNXSMXICE-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21ClN2O2.ClH/c1-14(2,13(18)19-5)12(16)10-7-6-9(17(3)4)8-11(10)15;/h6-8,12H,16H2,1-5H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 321.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171250566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).