ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate

C13H16BrF2NO3 — CID 171806212

IUPACethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate
SMILESCCOC(=O)C[C@](C)(N)c1c(Br)cccc1OC(F)F
InChIInChI=1S/C13H16BrF2NO3/c1-3-19-10(18)7-13(2,17)11-8(14)5-4-6-9(11)20-12(15)16/h4-6,12H,3,7,17H2,1-2H3/t13-/m0/s1
InChIKeyXEGPOEHTRGQPDT-ZDUSSCGKSA-N
MW352.18 g/mol
LogP3.18
Rot. Bonds6

About ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate

ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate (PubChem CID 171806212) has the molecular formula C13H16BrF2NO3 and a molecular weight of 352.18 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate
PubChem CID171806212
Molecular FormulaC13H16BrF2NO3
Molecular Weight352.18 g/mol
Exact Mass351.03
IUPAC Nameethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate
SMILESCCOC(=O)C[C@](C)(N)c1c(Br)cccc1OC(F)F
InChIInChI=1S/C13H16BrF2NO3/c1-3-19-10(18)7-13(2,17)11-8(14)5-4-6-9(11)20-12(15)16/h4-6,12H,3,7,17H2,1-2H3/t13-/m0/s1
InChIKeyXEGPOEHTRGQPDT-ZDUSSCGKSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate
CID 67465860
ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
CID 134632496
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
CID 79849164
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
(3-bromo-2-tert-butylphenyl) carbamate
CID 153406266
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate (CID 171806212) is ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate is CCOC(=O)C[C@](C)(N)c1c(Br)cccc1OC(F)F.
What is the InChIKey of ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate?
The InChIKey is XEGPOEHTRGQPDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16BrF2NO3/c1-3-19-10(18)7-13(2,17)11-8(14)5-4-6-9(11)20-12(15)16/h4-6,12H,3,7,17H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate?
ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate has a molecular weight of 352.18 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 171806212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).