ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate

C11H12BrClFNO2 — CID 171247721

IUPACethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClFNO2/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyUSTIQJJKBWCJNJ-AXDSSHIGSA-N
MW324.58 g/mol
LogP3.00
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate (PubChem CID 171247721) has the molecular formula C11H12BrClFNO2 and a molecular weight of 324.58 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
PubChem CID171247721
Molecular FormulaC11H12BrClFNO2
Molecular Weight324.58 g/mol
Exact Mass322.97
IUPAC Nameethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClFNO2/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyUSTIQJJKBWCJNJ-AXDSSHIGSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)propan-2-ol
CID 130649262
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate (CID 171247721) is ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1cc(Br)ccc1Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate?
The InChIKey is USTIQJJKBWCJNJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H12BrClFNO2/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate has a molecular weight of 324.58 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate is sourced from PubChem (CID 171247721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).