(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione

C11H14F5NO3 — CID 99827669

IUPAC(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(CCOCC(F)(F)C(F)(F)F)C(=O)[C@H]1C
InChIInChI=1S/C11H14F5NO3/c1-6-7(2)9(19)17(8(6)18)3-4-20-5-10(12,13)11(14,15)16/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTXLPCEVJNHKGGO-BQBZGAKWSA-N
MW303.23 g/mol
LogP1.84
Rot. Bonds5

About (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione

(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione (PubChem CID 99827669) has the molecular formula C11H14F5NO3 and a molecular weight of 303.23 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
PubChem CID99827669
Molecular FormulaC11H14F5NO3
Molecular Weight303.23 g/mol
Exact Mass303.09
IUPAC Name(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(CCOCC(F)(F)C(F)(F)F)C(=O)[C@H]1C
InChIInChI=1S/C11H14F5NO3/c1-6-7(2)9(19)17(8(6)18)3-4-20-5-10(12,13)11(14,15)16/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTXLPCEVJNHKGGO-BQBZGAKWSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione (CID 99827669) is (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione is C[C@@H]1C(=O)N(CCOCC(F)(F)C(F)(F)F)C(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione?
The InChIKey is TXLPCEVJNHKGGO-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14F5NO3/c1-6-7(2)9(19)17(8(6)18)3-4-20-5-10(12,13)11(14,15)16/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione?
(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione has a molecular weight of 303.23 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 99827669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).