2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate

C10H16Br3NO2 — CID 155605248

IUPAC2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate
SMILESCC(C)(OC(=O)C(Br)(Br)Br)C1CCNCC1
InChIInChI=1S/C10H16Br3NO2/c1-9(2,7-3-5-14-6-4-7)16-8(15)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyRDEIFNJBZKQHHV-UHFFFAOYSA-N
MW421.96 g/mol
LogP3.15
Rot. Bonds2

About 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate

2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate (PubChem CID 155605248) has the molecular formula C10H16Br3NO2 and a molecular weight of 421.96 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate
PubChem CID155605248
Molecular FormulaC10H16Br3NO2
Molecular Weight421.96 g/mol
Exact Mass418.87
IUPAC Name2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate
SMILESCC(C)(OC(=O)C(Br)(Br)Br)C1CCNCC1
InChIInChI=1S/C10H16Br3NO2/c1-9(2,7-3-5-14-6-4-7)16-8(15)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyRDEIFNJBZKQHHV-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.96
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate
CID 162509085
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2,2-diphenylacetate
CID 155076034
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2-phenylpropanoate
CID 155075328
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 3-methylbut-2-enoate
CID 155075946
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,2-dicarboxylate
CID 155076100
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate (CID 155605248) is 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate is CC(C)(OC(=O)C(Br)(Br)Br)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate?
The InChIKey is RDEIFNJBZKQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br3NO2/c1-9(2,7-3-5-14-6-4-7)16-8(15)10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate?
2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate has a molecular weight of 421.96 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 155605248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).