[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone

C11H18BrNO3 — CID 114801433

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCC(CCBr)C1
InChIInChI=1S/C11H18BrNO3/c12-3-1-9-2-4-13(7-9)11(14)10-8-15-5-6-16-10/h9-10H,1-8H2
InChIKeyOHFVHKAXUGIOPF-UHFFFAOYSA-N
MW292.17 g/mol
LogP1.04
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone (PubChem CID 114801433) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
PubChem CID114801433
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
SMILESO=C(C1COCCO1)N1CCC(CCBr)C1
InChIInChI=1S/C11H18BrNO3/c12-3-1-9-2-4-13(7-9)11(14)10-8-15-5-6-16-10/h9-10H,1-8H2
InChIKeyOHFVHKAXUGIOPF-UHFFFAOYSA-N
XLogP1.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 51.04
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

[3-(2-aminoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114802188
[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 63393242
[2-(bromomethyl)morpholin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 81211074
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
[2-(2-bromoethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 80665764
1,4-dioxan-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119261251
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 80666631
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
[3-(bromomethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 80666825
[3-(5-aminopentyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 168813787
[(2R)-1,4-dioxan-2-yl]-[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 124856634
1,4-dioxan-2-yl-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 71868728

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone (CID 114801433) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone is O=C(C1COCCO1)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone?
The InChIKey is OHFVHKAXUGIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c12-3-1-9-2-4-13(7-9)11(14)10-8-15-5-6-16-10/h9-10H,1-8H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone has a molecular weight of 292.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 114801433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).