2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate

C19H29BrN2O5Si — CID 178001694

IUPAC2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(CCOc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C19H29BrN2O5Si/c1-28(2,3)13-12-27-19(23)21-9-6-15(7-10-21)8-11-26-18-14-16(22(24)25)4-5-17(18)20/h4-5,14-15H,6-13H2,1-3H3
InChIKeyFABZUKHKPSIIAB-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.31
Rot. Bonds8

About 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate

2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 178001694) has the molecular formula C19H29BrN2O5Si and a molecular weight of 473.44 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
PubChem CID178001694
Molecular FormulaC19H29BrN2O5Si
Molecular Weight473.44 g/mol
Exact Mass472.10
IUPAC Name2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(CCOc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C19H29BrN2O5Si/c1-28(2,3)13-12-27-19(23)21-9-6-15(7-10-21)8-11-26-18-14-16(22(24)25)4-5-17(18)20/h4-5,14-15H,6-13H2,1-3H3
InChIKeyFABZUKHKPSIIAB-UHFFFAOYSA-N
XLogP5.31
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.31
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 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate (CID 178001694) is 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate is C[Si](C)(C)CCOC(=O)N1CCC(CCOc2cc([N+](=O)[O-])ccc2Br)CC1.
What is the InChIKey of 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is FABZUKHKPSIIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O5Si/c1-28(2,3)13-12-27-19(23)21-9-6-15(7-10-21)8-11-26-18-14-16(22(24)25)4-5-17(18)20/h4-5,14-15H,6-13H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate?
2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 178001694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).