(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one

C11H16F3N2O4- — CID 166169823

IUPAC(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one
SMILESCN([O-])[C@@H](C[C@]1(C)CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C11H16F3N2O4/c1-10(3-4-15-9(10)18)5-7(16(2)19)8(17)6-20-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,18)/q-1/t7-,10-/m0/s1
InChIKeyBDJAJEZTTZPGDP-XVKPBYJWSA-N
MW297.25 g/mol
LogP0.81
Rot. Bonds6

About (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one

(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one (PubChem CID 166169823) has the molecular formula C11H16F3N2O4- and a molecular weight of 297.25 g/mol. Its IUPAC name is (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one
PubChem CID166169823
Molecular FormulaC11H16F3N2O4-
Molecular Weight297.25 g/mol
Exact Mass297.11
IUPAC Name(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one
SMILESCN([O-])[C@@H](C[C@]1(C)CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C11H16F3N2O4/c1-10(3-4-15-9(10)18)5-7(16(2)19)8(17)6-20-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,18)/q-1/t7-,10-/m0/s1
InChIKeyBDJAJEZTTZPGDP-XVKPBYJWSA-N
XLogP0.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one (CID 166169823) is (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one is CN([O-])[C@@H](C[C@]1(C)CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one?
The InChIKey is BDJAJEZTTZPGDP-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H16F3N2O4/c1-10(3-4-15-9(10)18)5-7(16(2)19)8(17)6-20-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,18)/q-1/t7-,10-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one?
(3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one has a molecular weight of 297.25 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[(2S)-2-[methyl(oxido)amino]-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one is sourced from PubChem (CID 166169823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).