methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate

C15H23NO5Si — CID 139995151

IUPACmethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23NO5Si/c1-15(2,3)22(5,6)21-13-8-7-11(10-14(17)20-4)9-12(13)16(18)19/h7-9H,10H2,1-6H3
InChIKeyHGZYWCAZHFFDRC-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate

methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate (PubChem CID 139995151) has the molecular formula C15H23NO5Si and a molecular weight of 325.44 g/mol. Its IUPAC name is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
PubChem CID139995151
Molecular FormulaC15H23NO5Si
Molecular Weight325.44 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23NO5Si/c1-15(2,3)22(5,6)21-13-8-7-11(10-14(17)20-4)9-12(13)16(18)19/h7-9H,10H2,1-6H3
InChIKeyHGZYWCAZHFFDRC-UHFFFAOYSA-N
XLogP3.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
CID 167720163
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]acetate
CID 11258393
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate?
The IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate (CID 139995151) is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate is COC(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate?
The InChIKey is HGZYWCAZHFFDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5Si/c1-15(2,3)22(5,6)21-13-8-7-11(10-14(17)20-4)9-12(13)16(18)19/h7-9H,10H2,1-6H3.
What are the key properties of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate?
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate has a molecular weight of 325.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate is sourced from PubChem (CID 139995151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).