ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate

C13H15ClF3NO3 — CID 171251326

IUPACethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C13H15ClF3NO3/c1-3-20-10-8(14)5-7(6-9(10)15)11(18)13(16,17)12(19)21-4-2/h5-6,11H,3-4,18H2,1-2H3/t11-/m0/s1
InChIKeyFFGCTZIMRRYSSH-NSHDSACASA-N
MW325.71 g/mol
LogP3.08
Rot. Bonds6

About ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate (PubChem CID 171251326) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
PubChem CID171251326
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Nameethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C13H15ClF3NO3/c1-3-20-10-8(14)5-7(6-9(10)15)11(18)13(16,17)12(19)21-4-2/h5-6,11H,3-4,18H2,1-2H3/t11-/m0/s1
InChIKeyFFGCTZIMRRYSSH-NSHDSACASA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
methyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251325
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate (CID 171251326) is ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate?
The InChIKey is FFGCTZIMRRYSSH-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClF3NO3/c1-3-20-10-8(14)5-7(6-9(10)15)11(18)13(16,17)12(19)21-4-2/h5-6,11H,3-4,18H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate has a molecular weight of 325.71 g/mol, XLogP of 3.08, 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-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171251326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).