(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one

C17H19F3N2O2 — CID 59210507

IUPAC(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(O[C@H]2C(=O)N(CCC)CC2(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-5-8-22-10-16(2,3)14(15(22)23)24-11-6-7-13(21-4)12(9-11)17(18,19)20/h6-7,9,14H,5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyYLJUPQYPHGZSJI-AWEZNQCLSA-N
MW340.35 g/mol
LogP4.28
Rot. Bonds4

About (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one

(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one (PubChem CID 59210507) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one
PubChem CID59210507
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(O[C@H]2C(=O)N(CCC)CC2(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-5-8-22-10-16(2,3)14(15(22)23)24-11-6-7-13(21-4)12(9-11)17(18,19)20/h6-7,9,14H,5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyYLJUPQYPHGZSJI-AWEZNQCLSA-N
XLogP4.28
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one (CID 59210507) is (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one is [C-]#[N+]c1ccc(O[C@H]2C(=O)N(CCC)CC2(C)C)cc1C(F)(F)F.
What is the InChIKey of (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one?
The InChIKey is YLJUPQYPHGZSJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-5-8-22-10-16(2,3)14(15(22)23)24-11-6-7-13(21-4)12(9-11)17(18,19)20/h6-7,9,14H,5,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one?
(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one has a molecular weight of 340.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one is sourced from PubChem (CID 59210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).