2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate

C11H18Br3NO2 — CID 162509085

IUPAC2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate
SMILESCC1CNCCC1C(C)(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C11H18Br3NO2/c1-7-6-15-5-4-8(7)10(2,3)17-9(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3
InChIKeyKYFWSDXCECSDKC-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.39
Rot. Bonds2

About 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate

2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate (PubChem CID 162509085) has the molecular formula C11H18Br3NO2 and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Name2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate
PubChem CID162509085
Molecular FormulaC11H18Br3NO2
Molecular Weight435.98 g/mol
Exact Mass432.89
IUPAC Name2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate
SMILESCC1CNCCC1C(C)(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C11H18Br3NO2/c1-7-6-15-5-4-8(7)10(2,3)17-9(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3
InChIKeyKYFWSDXCECSDKC-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.39
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

2-piperidin-4-ylpropan-2-yl 2,2,2-tribromoacetate
CID 155605248
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
tert-butyl (3R,4R)-3-methylpiperidine-4-carboxylate;molecular hydrogen
CID 142290710
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
tert-butyl N-methyl-N-(3-methylpiperidin-4-yl)carbamate
CID 53415355
(3S,4R)-3-methylpiperidin-4-ol;hydrochloride
CID 69092530
(3R,4S)-3-methylpiperidine-4-carboxylic acid;hydrochloride
CID 126970561
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128
tert-butyl 2-acetyloxy-2-piperidin-4-ylpropanoate
CID 175243749

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate?
The IUPAC name of 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate (CID 162509085) is 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate.
What is the SMILES notation for 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate?
The canonical SMILES for 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate is CC1CNCCC1C(C)(C)OC(=O)C(Br)(Br)Br.
What is the InChIKey of 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate?
The InChIKey is KYFWSDXCECSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br3NO2/c1-7-6-15-5-4-8(7)10(2,3)17-9(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3.
What are the key properties of 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate?
2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate has a molecular weight of 435.98 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-4-yl)propan-2-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 162509085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).