2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one

C11H20BrNO2 — CID 62856010

IUPAC2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC1CCCO
InChIInChI=1S/C11H20BrNO2/c1-2-10(12)11(15)13-7-3-5-9(13)6-4-8-14/h9-10,14H,2-8H2,1H3
InChIKeyOOUKHWBGCWCRTB-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.92
Rot. Bonds5

About 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one

2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 62856010) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one
PubChem CID62856010
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC1CCCO
InChIInChI=1S/C11H20BrNO2/c1-2-10(12)11(15)13-7-3-5-9(13)6-4-8-14/h9-10,14H,2-8H2,1H3
InChIKeyOOUKHWBGCWCRTB-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one (CID 62856010) is 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one is CCC(Br)C(=O)N1CCCC1CCCO.
What is the InChIKey of 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is OOUKHWBGCWCRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-2-10(12)11(15)13-7-3-5-9(13)6-4-8-14/h9-10,14H,2-8H2,1H3.
What are the key properties of 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one?
2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 62856010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).