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

C15H21ClN2O3 — CID 171239452

IUPACmethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c[nH]c2ccc(OC)cc12.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-15(2,14(18)20-4)13(16)11-8-17-12-6-5-9(19-3)7-10(11)12;/h5-8,13,17H,16H2,1-4H3;1H/t13-;/m1./s1
InChIKeyVTZHWGQVYWDTPX-BTQNPOSSSA-N
MW312.80 g/mol
LogP2.80
Rot. Bonds4

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

methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171239452) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171239452
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c[nH]c2ccc(OC)cc12.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-15(2,14(18)20-4)13(16)11-8-17-12-6-5-9(19-3)7-10(11)12;/h5-8,13,17H,16H2,1-4H3;1H/t13-;/m1./s1
InChIKeyVTZHWGQVYWDTPX-BTQNPOSSSA-N
XLogP2.80
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 171248440
(3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropan-1-ol
CID 171246174
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate
CID 171247271
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
(1R)-1-(5-methoxy-1H-indol-3-yl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171199753
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine;hydrochloride
CID 171199729

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride (CID 171239452) is methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1c[nH]c2ccc(OC)cc12.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is VTZHWGQVYWDTPX-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-15(2,14(18)20-4)13(16)11-8-17-12-6-5-9(19-3)7-10(11)12;/h5-8,13,17H,16H2,1-4H3;1H/t13-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171239452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).