4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one

C14H14N4O2 — CID 168655792

IUPAC4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
SMILESC#CCOc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C14H14N4O2/c1-2-7-20-13-5-3-12(4-6-13)18-10-11(8-14(18)19)9-16-17-15/h1,3-6,11H,7-10H2
InChIKeyYFFSLWATLLRPLY-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.36
Rot. Bonds5

About 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one (PubChem CID 168655792) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
PubChem CID168655792
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
SMILESC#CCOc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C14H14N4O2/c1-2-7-20-13-5-3-12(4-6-13)18-10-11(8-14(18)19)9-16-17-15/h1,3-6,11H,7-10H2
InChIKeyYFFSLWATLLRPLY-UHFFFAOYSA-N
XLogP2.36
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.36
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658342
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657810
4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168658431
4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
CID 168658165

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one (CID 168655792) is 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one is C#CCOc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1.
What is the InChIKey of 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one?
The InChIKey is YFFSLWATLLRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-7-20-13-5-3-12(4-6-13)18-10-11(8-14(18)19)9-16-17-15/h1,3-6,11H,7-10H2.
What are the key properties of 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one has a molecular weight of 270.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).