ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate

C18H29NO5Si — CID 10761490

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(C)(O[Si](C)(C)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29NO5Si/c1-8-23-16(20)13-18(5,24-25(6,7)17(2,3)4)14-9-11-15(12-10-14)19(21)22/h9-12H,8,13H2,1-7H3
InChIKeyCMTVBMDSFBSTOB-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.78
Rot. Bonds7

About ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate (PubChem CID 10761490) has the molecular formula C18H29NO5Si and a molecular weight of 367.52 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate
PubChem CID10761490
Molecular FormulaC18H29NO5Si
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(C)(O[Si](C)(C)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29NO5Si/c1-8-23-16(20)13-18(5,24-25(6,7)17(2,3)4)14-9-11-15(12-10-14)19(21)22/h9-12H,8,13H2,1-7H3
InChIKeyCMTVBMDSFBSTOB-UHFFFAOYSA-N
XLogP4.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.78
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'}

Analyze ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
CID 135171907
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
CID 10548399
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate (CID 10761490) is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate is CCOC(=O)CC(C)(O[Si](C)(C)C(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate?
The InChIKey is CMTVBMDSFBSTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5Si/c1-8-23-16(20)13-18(5,24-25(6,7)17(2,3)4)14-9-11-15(12-10-14)19(21)22/h9-12H,8,13H2,1-7H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate has a molecular weight of 367.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 10761490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).