diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate

C18H27NO7 — CID 135036108

IUPACdiethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate
SMILESCCOC(=O)C(O)C(Nc1ccccc1)(OOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H27NO7/c1-6-23-15(21)14(20)18(16(22)24-7-2,26-25-17(3,4)5)19-13-11-9-8-10-12-13/h8-12,14,19-20H,6-7H2,1-5H3
InChIKeyRZTYJBHBENYJHP-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.03
Rot. Bonds9

About diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate

diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate (PubChem CID 135036108) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate
PubChem CID135036108
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Namediethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate
SMILESCCOC(=O)C(O)C(Nc1ccccc1)(OOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H27NO7/c1-6-23-15(21)14(20)18(16(22)24-7-2,26-25-17(3,4)5)19-13-11-9-8-10-12-13/h8-12,14,19-20H,6-7H2,1-5H3
InChIKeyRZTYJBHBENYJHP-UHFFFAOYSA-N
XLogP2.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
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ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate?
The IUPAC name of diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate (CID 135036108) is diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate.
What is the SMILES notation for diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate?
The canonical SMILES for diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate is CCOC(=O)C(O)C(Nc1ccccc1)(OOC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate?
The InChIKey is RZTYJBHBENYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-6-23-15(21)14(20)18(16(22)24-7-2,26-25-17(3,4)5)19-13-11-9-8-10-12-13/h8-12,14,19-20H,6-7H2,1-5H3.
What are the key properties of diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate?
diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate has a molecular weight of 369.41 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-anilino-2-tert-butylperoxy-3-hydroxybutanedioate is sourced from PubChem (CID 135036108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).