methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C15H24ClNO4 — CID 171250033

IUPACmethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCCOc1cc([C@H](N)C(C)(C)C(=O)OC)ccc1OC.Cl
InChIInChI=1S/C15H23NO4.ClH/c1-6-20-12-9-10(7-8-11(12)18-4)13(16)15(2,3)14(17)19-5;/h7-9,13H,6,16H2,1-5H3;1H/t13-;/m0./s1
InChIKeyRZJYVGIWRTUIRG-ZOWNYOTGSA-N
MW317.81 g/mol
LogP2.71
Rot. Bonds6

About methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171250033) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171250033
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Namemethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCCOc1cc([C@H](N)C(C)(C)C(=O)OC)ccc1OC.Cl
InChIInChI=1S/C15H23NO4.ClH/c1-6-20-12-9-10(7-8-11(12)18-4)13(16)15(2,3)14(17)19-5;/h7-9,13H,6,16H2,1-5H3;1H/t13-;/m0./s1
InChIKeyRZJYVGIWRTUIRG-ZOWNYOTGSA-N
XLogP2.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241793
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171250033) is methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is CCOc1cc([C@H](N)C(C)(C)C(=O)OC)ccc1OC.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is RZJYVGIWRTUIRG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23NO4.ClH/c1-6-20-12-9-10(7-8-11(12)18-4)13(16)15(2,3)14(17)19-5;/h7-9,13H,6,16H2,1-5H3;1H/t13-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 317.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171250033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).