methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C15H20BrNO5 — CID 118563039

IUPACmethyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)c(Br)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H20BrNO5/c1-8-7-10(9(2)12(11(8)16)17(19)20)13(14(18)21-6)22-15(3,4)5/h7,13H,1-6H3/t13-/m0/s1
InChIKeyJFAGELFVTRJUCX-ZDUSSCGKSA-N
MW374.23 g/mol
LogP4.00
Rot. Bonds4

About methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563039) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563039
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Namemethyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)c(Br)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H20BrNO5/c1-8-7-10(9(2)12(11(8)16)17(19)20)13(14(18)21-6)22-15(3,4)5/h7,13H,1-6H3/t13-/m0/s1
InChIKeyJFAGELFVTRJUCX-ZDUSSCGKSA-N
XLogP4.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563039) is methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1cc(C)c(Br)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JFAGELFVTRJUCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-8-7-10(9(2)12(11(8)16)17(19)20)13(14(18)21-6)22-15(3,4)5/h7,13H,1-6H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 374.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).