4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid

C18H26BrNO5Si — CID 22128895

IUPAC4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOC(=O)OC1CN(C(=O)O)CCC1c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO5Si/c1-26(2,3)10-9-24-18(23)25-16-12-20(17(21)22)8-7-15(16)13-5-4-6-14(19)11-13/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,21,22)
InChIKeyPXCHUEVQYPDUJJ-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.78
Rot. Bonds5

About 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid

4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid (PubChem CID 22128895) has the molecular formula C18H26BrNO5Si and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid
PubChem CID22128895
Molecular FormulaC18H26BrNO5Si
Molecular Weight444.40 g/mol
Exact Mass443.08
IUPAC Name4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOC(=O)OC1CN(C(=O)O)CCC1c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO5Si/c1-26(2,3)10-9-24-18(23)25-16-12-20(17(21)22)8-7-15(16)13-5-4-6-14(19)11-13/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,21,22)
InChIKeyPXCHUEVQYPDUJJ-UHFFFAOYSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid (CID 22128895) is 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid is C[Si](C)(C)CCOC(=O)OC1CN(C(=O)O)CCC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid?
The InChIKey is PXCHUEVQYPDUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO5Si/c1-26(2,3)10-9-24-18(23)25-16-12-20(17(21)22)8-7-15(16)13-5-4-6-14(19)11-13/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,21,22).
What are the key properties of 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid?
4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 444.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(2-trimethylsilylethoxycarbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).