[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate

C20H25BrClNO8 — CID 87314867

IUPAC[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)OOC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrClNO8/c1-12(24)28-16(17(29-13(2)25)19(27)30-31-20(3,4)5)18(26)23(11-10-22)15-8-6-14(21)7-9-15/h6-9,16-17H,10-11H2,1-5H3/t16-,17-/m1/s1
InChIKeyCPCBZVNDTPWGFE-IAGOWNOFSA-N
MW522.78 g/mol
LogP3.16
Rot. Bonds9

About [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate

[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate (PubChem CID 87314867) has the molecular formula C20H25BrClNO8 and a molecular weight of 522.78 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate
PubChem CID87314867
Molecular FormulaC20H25BrClNO8
Molecular Weight522.78 g/mol
Exact Mass521.05
IUPAC Name[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)OOC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrClNO8/c1-12(24)28-16(17(29-13(2)25)19(27)30-31-20(3,4)5)18(26)23(11-10-22)15-8-6-14(21)7-9-15/h6-9,16-17H,10-11H2,1-5H3/t16-,17-/m1/s1
InChIKeyCPCBZVNDTPWGFE-IAGOWNOFSA-N
XLogP3.16
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate (CID 87314867) is [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@@H](C(=O)OOC(C)(C)C)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(Br)cc1.
What is the InChIKey of [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate?
The InChIKey is CPCBZVNDTPWGFE-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H25BrClNO8/c1-12(24)28-16(17(29-13(2)25)19(27)30-31-20(3,4)5)18(26)23(11-10-22)15-8-6-14(21)7-9-15/h6-9,16-17H,10-11H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate?
[(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate has a molecular weight of 522.78 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-1-[4-bromo-N-(2-chloroethyl)anilino]-4-tert-butylperoxy-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 87314867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).