(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone

C10H16BrNO3 — CID 131140665

IUPAC(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CC(Br)CN1C(=O)C1COCCO1
InChIInChI=1S/C10H16BrNO3/c1-7-4-8(11)5-12(7)10(13)9-6-14-2-3-15-9/h7-9H,2-6H2,1H3
InChIKeyXNEROXFEFBPRPZ-UHFFFAOYSA-N
MW278.15 g/mol
LogP0.79
Rot. Bonds1

About (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone

(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone (PubChem CID 131140665) has the molecular formula C10H16BrNO3 and a molecular weight of 278.15 g/mol. Its IUPAC name is (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone
PubChem CID131140665
Molecular FormulaC10H16BrNO3
Molecular Weight278.15 g/mol
Exact Mass277.03
IUPAC Name(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CC(Br)CN1C(=O)C1COCCO1
InChIInChI=1S/C10H16BrNO3/c1-7-4-8(11)5-12(7)10(13)9-6-14-2-3-15-9/h7-9H,2-6H2,1H3
InChIKeyXNEROXFEFBPRPZ-UHFFFAOYSA-N
XLogP0.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 50.79
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-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone?
The IUPAC name of (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone (CID 131140665) is (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone is CC1CC(Br)CN1C(=O)C1COCCO1.
What is the InChIKey of (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone?
The InChIKey is XNEROXFEFBPRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO3/c1-7-4-8(11)5-12(7)10(13)9-6-14-2-3-15-9/h7-9H,2-6H2,1H3.
What are the key properties of (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone?
(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone has a molecular weight of 278.15 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 131140665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).