ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate

C9H12F5NO3 — CID 145203195

IUPACethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
SMILESCCOC(=O)[C@H](C)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-3-18-7(17)5(2)6(16)15-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,16)/t5-/m1/s1
InChIKeyGGBDHGPKUJFBQJ-RXMQYKEDSA-N
MW277.19 g/mol
LogP1.50
Rot. Bonds5

About ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate

ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate (PubChem CID 145203195) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
PubChem CID145203195
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Nameethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
SMILESCCOC(=O)[C@H](C)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-3-18-7(17)5(2)6(16)15-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,16)/t5-/m1/s1
InChIKeyGGBDHGPKUJFBQJ-RXMQYKEDSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate (CID 145203195) is ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate is CCOC(=O)[C@H](C)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The InChIKey is GGBDHGPKUJFBQJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-3-18-7(17)5(2)6(16)15-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,16)/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate has a molecular weight of 277.19 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate is sourced from PubChem (CID 145203195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).