(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate

C20H23F3N2O8S2 — CID 88798127

IUPAC(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCCCSC1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(\CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H23F3N2O8S2/c1-3-5-10-34-17-11-16(26)24(17)18(15(4-2)33-35(30,31)20(21,22)23)19(27)32-12-13-6-8-14(9-7-13)25(28)29/h6-9,17H,3-5,10-12H2,1-2H3/b18-15+
InChIKeyDEKRJDSHZJKQOY-OBGWFSINSA-N
MW540.54 g/mol
LogP4.22
Rot. Bonds12

About (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate

(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 88798127) has the molecular formula C20H23F3N2O8S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID88798127
Molecular FormulaC20H23F3N2O8S2
Molecular Weight540.54 g/mol
Exact Mass540.08
IUPAC Name(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCCCSC1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(\CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H23F3N2O8S2/c1-3-5-10-34-17-11-16(26)24(17)18(15(4-2)33-35(30,31)20(21,22)23)19(27)32-12-13-6-8-14(9-7-13)25(28)29/h6-9,17H,3-5,10-12H2,1-2H3/b18-15+
InChIKeyDEKRJDSHZJKQOY-OBGWFSINSA-N
XLogP4.22
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
CID 54721364
(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
CID 88697364
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464
(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696967
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
CID 88661581
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 88798127) is (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate is CCCCSC1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(\CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is DEKRJDSHZJKQOY-OBGWFSINSA-N. The full InChI is InChI=1S/C20H23F3N2O8S2/c1-3-5-10-34-17-11-16(26)24(17)18(15(4-2)33-35(30,31)20(21,22)23)19(27)32-12-13-6-8-14(9-7-13)25(28)29/h6-9,17H,3-5,10-12H2,1-2H3/b18-15+.
What are the key properties of (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate has a molecular weight of 540.54 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 88798127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).