(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate

C8H14BrNO2 — CID 174717988

IUPAC(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(Br)C1
InChIInChI=1S/C8H14BrNO2/c1-8(2,3)7(11)12-10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyRRZBPUTZXCQEOV-UHFFFAOYSA-N
MW236.11 g/mol
LogP1.57
Rot. Bonds1

About (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate

(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate (PubChem CID 174717988) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
PubChem CID174717988
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(Br)C1
InChIInChI=1S/C8H14BrNO2/c1-8(2,3)7(11)12-10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyRRZBPUTZXCQEOV-UHFFFAOYSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174607593
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900

Frequently Asked Questions

What is the IUPAC name of (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate (CID 174717988) is (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC(Br)C1.
What is the InChIKey of (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate?
The InChIKey is RRZBPUTZXCQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-8(2,3)7(11)12-10-4-6(9)5-10/h6H,4-5H2,1-3H3.
What are the key properties of (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate?
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate has a molecular weight of 236.11 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoazetidin-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174717988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).