ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate

C11H13F2NO2 — CID 97161266

IUPACethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9H,2,14H2,1H3/t9-/m1/s1
InChIKeyNQYXLLDGNIARIB-SECBINFHSA-N
MW229.23 g/mol
LogP1.88
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate

ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate (PubChem CID 97161266) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate
PubChem CID97161266
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9H,2,14H2,1H3/t9-/m1/s1
InChIKeyNQYXLLDGNIARIB-SECBINFHSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate (CID 97161266) is ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate?
The InChIKey is NQYXLLDGNIARIB-SECBINFHSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9H,2,14H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate has a molecular weight of 229.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 97161266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).