4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one

C13H12F3N3O2 — CID 176805552

IUPAC4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+][C@@H]1CN(C(=O)C(F)(F)F)C[C@H]1c1ccn(C)c(=O)c1
InChIInChI=1S/C13H12F3N3O2/c1-17-10-7-19(12(21)13(14,15)16)6-9(10)8-3-4-18(2)11(20)5-8/h3-5,9-10H,6-7H2,2H3/t9-,10+/m0/s1
InChIKeyWDYYQXZGDPQSNQ-VHSXEESVSA-N
MW299.25 g/mol
LogP1.16
Rot. Bonds1

About 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one

4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one (PubChem CID 176805552) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one
PubChem CID176805552
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+][C@@H]1CN(C(=O)C(F)(F)F)C[C@H]1c1ccn(C)c(=O)c1
InChIInChI=1S/C13H12F3N3O2/c1-17-10-7-19(12(21)13(14,15)16)6-9(10)8-3-4-18(2)11(20)5-8/h3-5,9-10H,6-7H2,2H3/t9-,10+/m0/s1
InChIKeyWDYYQXZGDPQSNQ-VHSXEESVSA-N
XLogP1.16
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one (CID 176805552) is 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one is [C-]#[N+][C@@H]1CN(C(=O)C(F)(F)F)C[C@H]1c1ccn(C)c(=O)c1.
What is the InChIKey of 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one?
The InChIKey is WDYYQXZGDPQSNQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-17-10-7-19(12(21)13(14,15)16)6-9(10)8-3-4-18(2)11(20)5-8/h3-5,9-10H,6-7H2,2H3/t9-,10+/m0/s1.
What are the key properties of 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one?
4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one has a molecular weight of 299.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 176805552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).