(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one

C13H14F4N2O3 — CID 96531386

IUPAC(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one
SMILESC[C@H]1C[C@@H](Nc2ccc(OCC(F)(F)C(F)F)nc2)C(=O)O1
InChIInChI=1S/C13H14F4N2O3/c1-7-4-9(11(20)22-7)19-8-2-3-10(18-5-8)21-6-13(16,17)12(14)15/h2-3,5,7,9,12,19H,4,6H2,1H3/t7-,9+/m0/s1
InChIKeyCINGVQJERSWHQB-IONNQARKSA-N
MW322.26 g/mol
LogP2.48
Rot. Bonds6

About (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one

(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one (PubChem CID 96531386) has the molecular formula C13H14F4N2O3 and a molecular weight of 322.26 g/mol. Its IUPAC name is (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one
PubChem CID96531386
Molecular FormulaC13H14F4N2O3
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Name(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one
SMILESC[C@H]1C[C@@H](Nc2ccc(OCC(F)(F)C(F)F)nc2)C(=O)O1
InChIInChI=1S/C13H14F4N2O3/c1-7-4-9(11(20)22-7)19-8-2-3-10(18-5-8)21-6-13(16,17)12(14)15/h2-3,5,7,9,12,19H,4,6H2,1H3/t7-,9+/m0/s1
InChIKeyCINGVQJERSWHQB-IONNQARKSA-N
XLogP2.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one?
The IUPAC name of (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one (CID 96531386) is (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one is C[C@H]1C[C@@H](Nc2ccc(OCC(F)(F)C(F)F)nc2)C(=O)O1.
What is the InChIKey of (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one?
The InChIKey is CINGVQJERSWHQB-IONNQARKSA-N. The full InChI is InChI=1S/C13H14F4N2O3/c1-7-4-9(11(20)22-7)19-8-2-3-10(18-5-8)21-6-13(16,17)12(14)15/h2-3,5,7,9,12,19H,4,6H2,1H3/t7-,9+/m0/s1.
What are the key properties of (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one?
(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one has a molecular weight of 322.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one is sourced from PubChem (CID 96531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).