[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone

C13H22BrNO3 — CID 82701710

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
SMILESCC1OCCC1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h10-12H,2-9H2,1H3
InChIKeyUDJLZXGXKRRDDP-UHFFFAOYSA-N
MW320.23 g/mol
LogP1.81
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone (PubChem CID 82701710) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
PubChem CID82701710
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
SMILESCC1OCCC1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h10-12H,2-9H2,1H3
InChIKeyUDJLZXGXKRRDDP-UHFFFAOYSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone (CID 82701710) is [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone is CC1OCCC1C(=O)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone?
The InChIKey is UDJLZXGXKRRDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h10-12H,2-9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone has a molecular weight of 320.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone is sourced from PubChem (CID 82701710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).