2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid

C14H21NO6Si — CID 167720163

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO6Si/c1-14(2,3)22(4,5)21-11-7-6-9(12(16)13(17)18)8-10(11)15(19)20/h6-8,12,16H,1-5H3,(H,17,18)
InChIKeyCFKNMFLAXNOQRB-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.10
Rot. Bonds5

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid

2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 167720163) has the molecular formula C14H21NO6Si and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
PubChem CID167720163
Molecular FormulaC14H21NO6Si
Molecular Weight327.41 g/mol
Exact Mass327.11
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO6Si/c1-14(2,3)22(4,5)21-11-7-6-9(12(16)13(17)18)8-10(11)15(19)20/h6-8,12,16H,1-5H3,(H,17,18)
InChIKeyCFKNMFLAXNOQRB-UHFFFAOYSA-N
XLogP3.10
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxyacetic acid
CID 167729087
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
(4-bromo-5-methyl-2-nitrophenoxy)-tert-butyl-dimethylsilane
CID 167722585
3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
CID 167738502
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10623752
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid (CID 167720163) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid is CC(C)(C)[Si](C)(C)Oc1ccc(C(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is CFKNMFLAXNOQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6Si/c1-14(2,3)22(4,5)21-11-7-6-9(12(16)13(17)18)8-10(11)15(19)20/h6-8,12,16H,1-5H3,(H,17,18).
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid?
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 327.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 167720163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).