2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

C16H18F5NO3 — CID 91719457

IUPAC2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCC(C)COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F5NO3/c1-10(2)9-25-13(23)12(8-11-6-4-3-5-7-11)22-14(24)15(17,18)16(19,20)21/h3-7,10,12H,8-9H2,1-2H3,(H,22,24)
InChIKeyOBUMSQYNXSUXLR-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.11
Rot. Bonds7

About 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (PubChem CID 91719457) has the molecular formula C16H18F5NO3 and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
PubChem CID91719457
Molecular FormulaC16H18F5NO3
Molecular Weight367.31 g/mol
Exact Mass367.12
IUPAC Name2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCC(C)COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F5NO3/c1-10(2)9-25-13(23)12(8-11-6-4-3-5-7-11)22-14(24)15(17,18)16(19,20)21/h3-7,10,12H,8-9H2,1-2H3,(H,22,24)
InChIKeyOBUMSQYNXSUXLR-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The IUPAC name of 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (CID 91719457) is 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The canonical SMILES for 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is CC(C)COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The InChIKey is OBUMSQYNXSUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5NO3/c1-10(2)9-25-13(23)12(8-11-6-4-3-5-7-11)22-14(24)15(17,18)16(19,20)21/h3-7,10,12H,8-9H2,1-2H3,(H,22,24).
What are the key properties of 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate has a molecular weight of 367.31 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).