methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate

C12H15F2NO2 — CID 116940287

IUPACmethyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3
InChIKeyKAQNWDJWGSUONE-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate

methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate (PubChem CID 116940287) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
PubChem CID116940287
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3
InChIKeyKAQNWDJWGSUONE-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
CID 171243556
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate (CID 116940287) is methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(N)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is KAQNWDJWGSUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3.
What are the key properties of methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate?
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 243.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 116940287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).