methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C13H19ClFNO3 — CID 171248136

IUPACmethyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1OC.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-13(2,12(16)18-4)11(15)9-7-8(14)5-6-10(9)17-3;/h5-7,11H,15H2,1-4H3;1H/t11-;/m0./s1
InChIKeyDNTISIWSPSTUMK-MERQFXBCSA-N
MW291.75 g/mol
LogP2.46
Rot. Bonds4

About methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171248136) has the molecular formula C13H19ClFNO3 and a molecular weight of 291.75 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171248136
Molecular FormulaC13H19ClFNO3
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Namemethyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1OC.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-13(2,12(16)18-4)11(15)9-7-8(14)5-6-10(9)17-3;/h5-7,11H,15H2,1-4H3;1H/t11-;/m0./s1
InChIKeyDNTISIWSPSTUMK-MERQFXBCSA-N
XLogP2.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241429
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,5-trimethoxyphenyl)propanoate
CID 171246080
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171248136) is methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1OC.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is DNTISIWSPSTUMK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18FNO3.ClH/c1-13(2,12(16)18-4)11(15)9-7-8(14)5-6-10(9)17-3;/h5-7,11H,15H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 291.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171248136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).