methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate

C9H12F3NO3 — CID 165389407

IUPACmethyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-16-8(15)6-4-7(14)13(5-6)3-2-9(10,11)12/h6H,2-5H2,1H3
InChIKeyREVVNJSTTPBJBC-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.96
Rot. Bonds3

About methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate

methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate (PubChem CID 165389407) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
PubChem CID165389407
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-16-8(15)6-4-7(14)13(5-6)3-2-9(10,11)12/h6H,2-5H2,1H3
InChIKeyREVVNJSTTPBJBC-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate (CID 165389407) is methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCC(F)(F)F)C1.
What is the InChIKey of methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The InChIKey is REVVNJSTTPBJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-16-8(15)6-4-7(14)13(5-6)3-2-9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 165389407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).