(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate

C23H19Br2N3O7S — CID 20534619

IUPAC(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
SMILESCC(C)(SBr)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1Br
InChIInChI=1S/C23H19Br2N3O7S/c1-23(2,36-25)17(22(32)35-11-12-7-9-13(10-8-12)28(33)34)27-18(24)16(21(27)31)26-19(29)14-5-3-4-6-15(14)20(26)30/h3-10,16-18H,11H2,1-2H3
InChIKeyORPQRTDIXPJJGA-UHFFFAOYSA-N
MW641.29 g/mol
LogP4.06
Rot. Bonds8

About (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate

(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate (PubChem CID 20534619) has the molecular formula C23H19Br2N3O7S and a molecular weight of 641.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
PubChem CID20534619
Molecular FormulaC23H19Br2N3O7S
Molecular Weight641.29 g/mol
Exact Mass638.93
IUPAC Name(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
SMILESCC(C)(SBr)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1Br
InChIInChI=1S/C23H19Br2N3O7S/c1-23(2,36-25)17(22(32)35-11-12-7-9-13(10-8-12)28(33)34)27-18(24)16(21(27)31)26-19(29)14-5-3-4-6-15(14)20(26)30/h3-10,16-18H,11H2,1-2H3
InChIKeyORPQRTDIXPJJGA-UHFFFAOYSA-N
XLogP4.06
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
CID 20534658
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610277
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70614811
benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
CID 67798773
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate
CID 173389796
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate (CID 20534619) is (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate is CC(C)(SBr)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1Br.
What is the InChIKey of (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The InChIKey is ORPQRTDIXPJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2N3O7S/c1-23(2,36-25)17(22(32)35-11-12-7-9-13(10-8-12)28(33)34)27-18(24)16(21(27)31)26-19(29)14-5-3-4-6-15(14)20(26)30/h3-10,16-18H,11H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate has a molecular weight of 641.29 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate is sourced from PubChem (CID 20534619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).