ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C15H21F2NO3 — CID 171251286

IUPACethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H21F2NO3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)21-14(2,3)4/h6-9,12H,5,18H2,1-4H3/t12-/m0/s1
InChIKeyTXJDVMIQIHEKJA-LBPRGKRZSA-N
MW301.33 g/mol
LogP3.06
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 171251286) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID171251286
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H21F2NO3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)21-14(2,3)4/h6-9,12H,5,18H2,1-4H3/t12-/m0/s1
InChIKeyTXJDVMIQIHEKJA-LBPRGKRZSA-N
XLogP3.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 171251286) is ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is TXJDVMIQIHEKJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)21-14(2,3)4/h6-9,12H,5,18H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 301.33 g/mol, XLogP of 3.06, 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-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 171251286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).