methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate

C13H17F2NO3 — CID 171243498

IUPACmethyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccccc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-13(2,11(17)18-3)10(16)8-6-4-5-7-9(8)19-12(14)15/h4-7,10,12H,16H2,1-3H3/t10-/m1/s1
InChIKeyOVYDOWCSYIWDLQ-SNVBAGLBSA-N
MW273.28 g/mol
LogP2.49
Rot. Bonds5

About methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate (PubChem CID 171243498) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
PubChem CID171243498
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccccc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-13(2,11(17)18-3)10(16)8-6-4-5-7-9(8)19-12(14)15/h4-7,10,12H,16H2,1-3H3/t10-/m1/s1
InChIKeyOVYDOWCSYIWDLQ-SNVBAGLBSA-N
XLogP2.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
(1S)-1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171250237
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
(1S)-1-[2-(difluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311871
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate (CID 171243498) is methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1ccccc1OC(F)F.
What is the InChIKey of methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate?
The InChIKey is OVYDOWCSYIWDLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(2,11(17)18-3)10(16)8-6-4-5-7-9(8)19-12(14)15/h4-7,10,12H,16H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate has a molecular weight of 273.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 171243498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).