methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate

C31H45NO9Si — CID 160690564

IUPACmethyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate
SMILESCOC(=O)c1ccc(OC2CC(C)C2)c(OCOCC[Si](C)(C)C)c1.COC(=O)c1ccc(OC2CC(N)C2)c(O)c1
InChIInChI=1S/C19H30O5Si.C12H15NO4/c1-14-10-16(11-14)24-17-7-6-15(19(20)21-2)12-18(17)23-13-22-8-9-25(3,4)5;1-16-12(15)7-2-3-11(10(14)4-7)17-9-5-8(13)6-9/h6-7,12,14,16H,8-11,13H2,1-5H3;2-4,8-9,14H,5-6,13H2,1H3
InChIKeyRPISQQCKPRUISI-UHFFFAOYSA-N
MW603.79 g/mol
LogP5.39
Rot. Bonds12

About methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate

methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate (PubChem CID 160690564) has the molecular formula C31H45NO9Si and a molecular weight of 603.79 g/mol. Its IUPAC name is methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate
PubChem CID160690564
Molecular FormulaC31H45NO9Si
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Namemethyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate
SMILESCOC(=O)c1ccc(OC2CC(C)C2)c(OCOCC[Si](C)(C)C)c1.COC(=O)c1ccc(OC2CC(N)C2)c(O)c1
InChIInChI=1S/C19H30O5Si.C12H15NO4/c1-14-10-16(11-14)24-17-7-6-15(19(20)21-2)12-18(17)23-13-22-8-9-25(3,4)5;1-16-12(15)7-2-3-11(10(14)4-7)17-9-5-8(13)6-9/h6-7,12,14,16H,8-11,13H2,1-5H3;2-4,8-9,14H,5-6,13H2,1H3
InChIKeyRPISQQCKPRUISI-UHFFFAOYSA-N
XLogP5.39
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate 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

methyl 4-(3-aminocyclobutyl)oxybenzoate
CID 156504136
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-oxopyridine-4-carboxylate
CID 58580277
methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
CID 21023517
ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
CID 144795480
methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
CID 118235961
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
CID 64737082

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate?
The IUPAC name of methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate (CID 160690564) is methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate.
What is the SMILES notation for methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate?
The canonical SMILES for methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate is COC(=O)c1ccc(OC2CC(C)C2)c(OCOCC[Si](C)(C)C)c1.COC(=O)c1ccc(OC2CC(N)C2)c(O)c1.
What is the InChIKey of methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate?
The InChIKey is RPISQQCKPRUISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5Si.C12H15NO4/c1-14-10-16(11-14)24-17-7-6-15(19(20)21-2)12-18(17)23-13-22-8-9-25(3,4)5;1-16-12(15)7-2-3-11(10(14)4-7)17-9-5-8(13)6-9/h6-7,12,14,16H,8-11,13H2,1-5H3;2-4,8-9,14H,5-6,13H2,1H3.
What are the key properties of methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate?
methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate has a molecular weight of 603.79 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate is sourced from PubChem (CID 160690564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).