4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C12H11F3N4O3 — CID 168657688

IUPAC4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2O)C1
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)22-8-1-2-10(20)9(4-8)19-6-7(3-11(19)21)5-17-18-16/h1-2,4,7,20H,3,5-6H2
InChIKeyKNGBFNNQCOYZES-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.95
Rot. Bonds4

About 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168657688) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168657688
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2O)C1
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)22-8-1-2-10(20)9(4-8)19-6-7(3-11(19)21)5-17-18-16/h1-2,4,7,20H,3,5-6H2
InChIKeyKNGBFNNQCOYZES-UHFFFAOYSA-N
XLogP2.95
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 168657688) is 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2O)C1.
What is the InChIKey of 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is KNGBFNNQCOYZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c13-12(14,15)22-8-1-2-10(20)9(4-8)19-6-7(3-11(19)21)5-17-18-16/h1-2,4,7,20H,3,5-6H2.
What are the key properties of 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 316.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168657688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).