methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate

C20H27FN2O4S — CID 18781953

IUPACmethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O4S/c1-27-20(26)14-28-19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24)
InChIKeySWNRPJSUTKBHPF-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.51
Rot. Bonds12

About methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate

methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate (PubChem CID 18781953) has the molecular formula C20H27FN2O4S and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
PubChem CID18781953
Molecular FormulaC20H27FN2O4S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Namemethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O4S/c1-27-20(26)14-28-19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24)
InChIKeySWNRPJSUTKBHPF-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate (CID 18781953) is methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate is COC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The InChIKey is SWNRPJSUTKBHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4S/c1-27-20(26)14-28-19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate has a molecular weight of 410.51 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate is sourced from PubChem (CID 18781953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).