4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one

C12H12F2N4O2 — CID 168658431

IUPAC4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C12H12F2N4O2/c13-12(14)20-10-3-1-2-9(5-10)18-7-8(4-11(18)19)6-16-17-15/h1-3,5,8,12H,4,6-7H2
InChIKeyKOGKVTRUUHIMRM-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.95
Rot. Bonds5

About 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168658431) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168658431
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C12H12F2N4O2/c13-12(14)20-10-3-1-2-9(5-10)18-7-8(4-11(18)19)6-16-17-15/h1-3,5,8,12H,4,6-7H2
InChIKeyKOGKVTRUUHIMRM-UHFFFAOYSA-N
XLogP2.95
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152
[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
CID 168658361
4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658386
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168661998
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one (CID 168658431) is 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2cccc(OC(F)F)c2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is KOGKVTRUUHIMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c13-12(14)20-10-3-1-2-9(5-10)18-7-8(4-11(18)19)6-16-17-15/h1-3,5,8,12H,4,6-7H2.
What are the key properties of 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 282.25 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168658431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).