methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride

C14H19ClN2O2 — CID 171241452

IUPACmethyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc2[nH]ccc2c1.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-14(2,13(17)18-3)12(15)10-4-5-11-9(8-10)6-7-16-11;/h4-8,12,16H,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyZQJILFYTVFPTLI-UTONKHPSSA-N
MW282.77 g/mol
LogP2.79
Rot. Bonds3

About methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171241452) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171241452
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc2[nH]ccc2c1.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-14(2,13(17)18-3)12(15)10-4-5-11-9(8-10)6-7-16-11;/h4-8,12,16H,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyZQJILFYTVFPTLI-UTONKHPSSA-N
XLogP2.79
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248172
methyl (2R)-2-amino-2-(1H-indol-5-yl)acetate
CID 131526259
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
CID 171241453
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
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 (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride (CID 171241452) is methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc2[nH]ccc2c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is ZQJILFYTVFPTLI-UTONKHPSSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c1-14(2,13(17)18-3)12(15)10-4-5-11-9(8-10)6-7-16-11;/h4-8,12,16H,15H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171241452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).