ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate

C13H16FNO3 — CID 22894970

IUPACethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(F)c1ccccc1
InChIInChI=1S/C13H16FNO3/c1-3-18-13(17)9(2)15-12(16)11(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyMNDDBPHGUYBOAY-FTNKSUMCSA-N
MW253.27 g/mol
LogP1.76
Rot. Bonds5

About ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate

ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate (PubChem CID 22894970) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
PubChem CID22894970
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(F)c1ccccc1
InChIInChI=1S/C13H16FNO3/c1-3-18-13(17)9(2)15-12(16)11(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyMNDDBPHGUYBOAY-FTNKSUMCSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl (2S)-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate (CID 22894970) is ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate is CCOC(=O)[C@H](C)NC(=O)C(F)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate?
The InChIKey is MNDDBPHGUYBOAY-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-18-13(17)9(2)15-12(16)11(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate?
ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate has a molecular weight of 253.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 22894970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).