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

C11H13BrCl2FNO2 — CID 171247648

IUPACethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C11H12BrClFNO2.ClH/c1-2-17-11(16)9(14)10(15)7-5-6(13)3-4-8(7)12;/h3-5,9-10H,2,15H2,1H3;1H/t9?,10-;/m0./s1
InChIKeySSUOLDVJZUZLTG-FTCYEJDNSA-N
MW361.04 g/mol
LogP3.43
Rot. Bonds4

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

ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171247648) has the molecular formula C11H13BrCl2FNO2 and a molecular weight of 361.04 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171247648
Molecular FormulaC11H13BrCl2FNO2
Molecular Weight361.04 g/mol
Exact Mass358.95
IUPAC Nameethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C11H12BrClFNO2.ClH/c1-2-17-11(16)9(14)10(15)7-5-6(13)3-4-8(7)12;/h3-5,9-10H,2,15H2,1H3;1H/t9?,10-;/m0./s1
InChIKeySSUOLDVJZUZLTG-FTCYEJDNSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.04
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)pentan-2-ol;hydrochloride
CID 171262038
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride (CID 171247648) is ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is SSUOLDVJZUZLTG-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H12BrClFNO2.ClH/c1-2-17-11(16)9(14)10(15)7-5-6(13)3-4-8(7)12;/h3-5,9-10H,2,15H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 361.04 g/mol, XLogP of 3.43, 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-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171247648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).