1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C11H20BrNO — CID 114801661

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C11H20BrNO/c1-9(2)7-11(14)13-6-4-10(8-13)3-5-12/h9-10H,3-8H2,1-2H3
InChIKeyXIAFHYISHLWOGK-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 114801661) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID114801661
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C11H20BrNO/c1-9(2)7-11(14)13-6-4-10(8-13)3-5-12/h9-10H,3-8H2,1-2H3
InChIKeyXIAFHYISHLWOGK-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(Bromomethyl)-1-methylpyrrolidin-2-one
CID 121597540
3-(Bromomethyl)-1-methylpyrrolidin-2-one
CID 122163349
4-(Bromomethyl)-1-(propan-2-yl)pyrrolidin-2-one
CID 129981818
5-Bromo-1-(1-pyrrolidinyl)-1-pentanone
CID 23028784
Diethyl-2-pyrrolidinone
CID 58939186
2-Ethyl-1-pyrrolidin-1-ylbutan-1-one
CID 3425135
1-[2-(Bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 102788010
1-[3-(2-Bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 114801430
1-[3-(2-Bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801649
[2-(Bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-1-methylcyclopropyl)methanone
CID 131000762
(3-Bromo-4-ethylpyrrolidin-1-yl)-(2-fluoro-1-methylcyclopropyl)methanone
CID 131062488
1-Butyl-3-ethylpyrrolidin-2-one
CID 14202329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 114801661) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is XIAFHYISHLWOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-9(2)7-11(14)13-6-4-10(8-13)3-5-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 114801661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).