methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate

C10H10BrF2NO2 — CID 171248588

IUPACmethyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H10BrF2NO2/c1-16-9(15)4-8(14)10-6(12)2-5(11)3-7(10)13/h2-3,8H,4,14H2,1H3/t8-/m1/s1
InChIKeyIOYMWUBKHPDJLP-MRVPVSSYSA-N
MW294.10 g/mol
LogP2.29
Rot. Bonds3

About methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate (PubChem CID 171248588) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
PubChem CID171248588
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Namemethyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H10BrF2NO2/c1-16-9(15)4-8(14)10-6(12)2-5(11)3-7(10)13/h2-3,8H,4,14H2,1H3/t8-/m1/s1
InChIKeyIOYMWUBKHPDJLP-MRVPVSSYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
CID 171257703
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate
CID 112704590
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate (CID 171248588) is methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate is COC(=O)C[C@@H](N)c1c(F)cc(Br)cc1F.
What is the InChIKey of methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate?
The InChIKey is IOYMWUBKHPDJLP-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-16-9(15)4-8(14)10-6(12)2-5(11)3-7(10)13/h2-3,8H,4,14H2,1H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate?
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate has a molecular weight of 294.10 g/mol, XLogP of 2.29, 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-(4-bromo-2,6-difluorophenyl)propanoate is sourced from PubChem (CID 171248588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).