2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C13H13FN2O3S — CID 104781102

IUPAC2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(F)c(C#CCN)c2)S1(=O)=O
InChIInChI=1S/C13H13FN2O3S/c1-13(2)12(17)16(20(13,18)19)10-5-6-11(14)9(8-10)4-3-7-15/h5-6,8H,7,15H2,1-2H3
InChIKeyOUFSJEPRMVSVOQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.59
Rot. Bonds1

About 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104781102) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104781102
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(F)c(C#CCN)c2)S1(=O)=O
InChIInChI=1S/C13H13FN2O3S/c1-13(2)12(17)16(20(13,18)19)10-5-6-11(14)9(8-10)4-3-7-15/h5-6,8H,7,15H2,1-2H3
InChIKeyOUFSJEPRMVSVOQ-UHFFFAOYSA-N
XLogP0.59
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875081
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613
2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873552
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 79875276
3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 104781063
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
CID 54970102
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide
CID 104781031
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
CID 54968865

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104781102) is 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(c2ccc(F)c(C#CCN)c2)S1(=O)=O.
What is the InChIKey of 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is OUFSJEPRMVSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-13(2)12(17)16(20(13,18)19)10-5-6-11(14)9(8-10)4-3-7-15/h5-6,8H,7,15H2,1-2H3.
What are the key properties of 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 296.32 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104781102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).