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

C12H15ClFNO3 — CID 171251378

IUPACethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClFNO3/c1-3-18-12(16)10(14)11(15)8-6-7(13)4-5-9(8)17-2/h4-6,10-11H,3,15H2,1-2H3/t10?,11-/m0/s1
InChIKeyPJAOQCCQWOQGQL-DTIOYNMSSA-N
MW275.71 g/mol
LogP2.25
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate (PubChem CID 171251378) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
PubChem CID171251378
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Nameethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClFNO3/c1-3-18-12(16)10(14)11(15)8-6-7(13)4-5-9(8)17-2/h4-6,10-11H,3,15H2,1-2H3/t10?,11-/m0/s1
InChIKeyPJAOQCCQWOQGQL-DTIOYNMSSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
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
1-(5-chloro-2-methoxyphenyl)-2-propylpentan-1-amine
CID 104545774
1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
CID 79495966
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
CID 171250049

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate (CID 171251378) is ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate?
The InChIKey is PJAOQCCQWOQGQL-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-3-18-12(16)10(14)11(15)8-6-7(13)4-5-9(8)17-2/h4-6,10-11H,3,15H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate has a molecular weight of 275.71 g/mol, XLogP of 2.25, 5 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-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171251378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).