ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate

C11H12ClF2NO2 — CID 171247936

IUPACethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H12ClF2NO2/c1-2-17-11(16)9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyDMIYCMHFCWPCRF-AXDSSHIGSA-N
MW263.67 g/mol
LogP2.38
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate (PubChem CID 171247936) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
PubChem CID171247936
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Nameethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H12ClF2NO2/c1-2-17-11(16)9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyDMIYCMHFCWPCRF-AXDSSHIGSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate (CID 171247936) is ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate?
The InChIKey is DMIYCMHFCWPCRF-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c1-2-17-11(16)9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate has a molecular weight of 263.67 g/mol, XLogP of 2.38, 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-(3-chloro-5-fluorophenyl)-2-fluoropropanoate is sourced from PubChem (CID 171247936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).