methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride

C14H22ClNO2 — CID 171247825

IUPACmethyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(C)cccc1C.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-9-7-6-8-10(2)11(9)12(15)14(3,4)13(16)17-5;/h6-8,12H,15H2,1-5H3;1H/t12-;/m0./s1
InChIKeyHGKKEOMCBVQXIE-YDALLXLXSA-N
MW271.79 g/mol
LogP2.92
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171247825) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171247825
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Namemethyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(C)cccc1C.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-9-7-6-8-10(2)11(9)12(15)14(3,4)13(16)17-5;/h6-8,12H,15H2,1-5H3;1H/t12-;/m0./s1
InChIKeyHGKKEOMCBVQXIE-YDALLXLXSA-N
XLogP2.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
CID 171239059
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171243740
methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244851
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246663
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171247825) is methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1c(C)cccc1C.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is HGKKEOMCBVQXIE-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-9-7-6-8-10(2)11(9)12(15)14(3,4)13(16)17-5;/h6-8,12H,15H2,1-5H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171247825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).