[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

C11H18BrNO2 — CID 80666631

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCC(CBr)C1
InChIInChI=1S/C11H18BrNO2/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8H2
InChIKeyVRVFSXWLTALQJQ-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.80
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 80666631) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
PubChem CID80666631
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCC(CBr)C1
InChIInChI=1S/C11H18BrNO2/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8H2
InChIKeyVRVFSXWLTALQJQ-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94339947
[3-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 63263865
[3-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119260605
[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 63395711
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 80667375
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39243248
[3-(5-aminopentyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 168813787
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
[(3R)-3-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 143794584
(3,4-dihydroxypyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 106671015
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 79403349
[3-(2-hydroxyethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 103855486

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (CID 80666631) is [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is VRVFSXWLTALQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 276.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 80666631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).