ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate

C18H19F2NO3 — CID 171250199

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H19F2NO3/c1-2-23-17(22)18(19,20)16(21)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11,16H,2,12,21H2,1H3/t16-/m0/s1
InChIKeyWRUUBPDUIKWIBH-INIZCTEOSA-N
MW335.35 g/mol
LogP3.46
Rot. Bonds7

About ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate

ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate (PubChem CID 171250199) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
PubChem CID171250199
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H19F2NO3/c1-2-23-17(22)18(19,20)16(21)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11,16H,2,12,21H2,1H3/t16-/m0/s1
InChIKeyWRUUBPDUIKWIBH-INIZCTEOSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241487
(1R)-2,2,3,3,3-pentafluoro-1-(3-phenylmethoxyphenyl)propan-1-amine
CID 171312580
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate (CID 171250199) is ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate?
The InChIKey is WRUUBPDUIKWIBH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-2-23-17(22)18(19,20)16(21)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11,16H,2,12,21H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate has a molecular weight of 335.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 171250199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).