3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid

C18H29BrN2O3Si — CID 175120310

IUPAC3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCCN(c2c(N)cc(C(=O)O)cc2Br)C1
InChIInChI=1S/C18H29BrN2O3Si/c1-18(2,3)25(4,5)24-13-7-6-8-21(11-13)16-14(19)9-12(17(22)23)10-15(16)20/h9-10,13H,6-8,11,20H2,1-5H3,(H,22,23)
InChIKeyVFDJFLZGBKTVLL-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.72
Rot. Bonds4

About 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid

3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid (PubChem CID 175120310) has the molecular formula C18H29BrN2O3Si and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid
PubChem CID175120310
Molecular FormulaC18H29BrN2O3Si
Molecular Weight429.43 g/mol
Exact Mass428.11
IUPAC Name3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCCN(c2c(N)cc(C(=O)O)cc2Br)C1
InChIInChI=1S/C18H29BrN2O3Si/c1-18(2,3)25(4,5)24-13-7-6-8-21(11-13)16-14(19)9-12(17(22)23)10-15(16)20/h9-10,13H,6-8,11,20H2,1-5H3,(H,22,23)
InChIKeyVFDJFLZGBKTVLL-UHFFFAOYSA-N
XLogP4.72
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid (CID 175120310) is 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid is CC(C)(C)[Si](C)(C)OC1CCCN(c2c(N)cc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid?
The InChIKey is VFDJFLZGBKTVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3Si/c1-18(2,3)25(4,5)24-13-7-6-8-21(11-13)16-14(19)9-12(17(22)23)10-15(16)20/h9-10,13H,6-8,11,20H2,1-5H3,(H,22,23).
What are the key properties of 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid?
3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid has a molecular weight of 429.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid is sourced from PubChem (CID 175120310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).