tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate

C13H25FO2 — CID 88874222

IUPACtert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate
SMILESCC[C@@H](C)C(CC)(CF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25FO2/c1-7-10(3)13(8-2,9-14)11(15)16-12(4,5)6/h10H,7-9H2,1-6H3/t10-,13?/m1/s1
InChIKeyPLHZYGXQVSWIPL-VUUHIHSGSA-N
MW232.34 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate

tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate (PubChem CID 88874222) has the molecular formula C13H25FO2 and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate
PubChem CID88874222
Molecular FormulaC13H25FO2
Molecular Weight232.34 g/mol
Exact Mass232.18
IUPAC Nametert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate
SMILESCC[C@@H](C)C(CC)(CF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25FO2/c1-7-10(3)13(8-2,9-14)11(15)16-12(4,5)6/h10H,7-9H2,1-6H3/t10-,13?/m1/s1
InChIKeyPLHZYGXQVSWIPL-VUUHIHSGSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate?
The IUPAC name of tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate (CID 88874222) is tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate.
What is the SMILES notation for tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate?
The canonical SMILES for tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate is CC[C@@H](C)C(CC)(CF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate?
The InChIKey is PLHZYGXQVSWIPL-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H25FO2/c1-7-10(3)13(8-2,9-14)11(15)16-12(4,5)6/h10H,7-9H2,1-6H3/t10-,13?/m1/s1.
What are the key properties of tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate?
tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate has a molecular weight of 232.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate is sourced from PubChem (CID 88874222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).