methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate

C12H16FNO2 — CID 171239221

IUPACmethyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,11(15)16-3)10(14)8-5-4-6-9(13)7-8/h4-7,10H,14H2,1-3H3/t10-/m1/s1
InChIKeyXJLMRLZYQWIUDL-SNVBAGLBSA-N
MW225.26 g/mol
LogP2.02
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 171239221) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID171239221
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,11(15)16-3)10(14)8-5-4-6-9(13)7-8/h4-7,10H,14H2,1-3H3/t10-/m1/s1
InChIKeyXJLMRLZYQWIUDL-SNVBAGLBSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
1-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 116932697

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate (CID 171239221) is methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cccc(F)c1.
What is the InChIKey of methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is XJLMRLZYQWIUDL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-12(2,11(15)16-3)10(14)8-5-4-6-9(13)7-8/h4-7,10H,14H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 225.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171239221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).