4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one

C11H20BrNO3 — CID 168503820

IUPAC4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one
SMILESCCOC(CN1CC(CBr)CC1=O)OCC
InChIInChI=1S/C11H20BrNO3/c1-3-15-11(16-4-2)8-13-7-9(6-12)5-10(13)14/h9,11H,3-8H2,1-2H3
InChIKeySGHXDMBFQZQVNH-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.63
Rot. Bonds7

About 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one (PubChem CID 168503820) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one
PubChem CID168503820
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Name4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one
SMILESCCOC(CN1CC(CBr)CC1=O)OCC
InChIInChI=1S/C11H20BrNO3/c1-3-15-11(16-4-2)8-13-7-9(6-12)5-10(13)14/h9,11H,3-8H2,1-2H3
InChIKeySGHXDMBFQZQVNH-UHFFFAOYSA-N
XLogP1.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
1-(2,2-diethoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711208
[1-(3,3-diethoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680812
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168504859
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
4-amino-1-(2,2-dimethoxyethyl)pyrrolidin-2-one
CID 168699407
1-(3,3-diethoxypropyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717057
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one
CID 168503140
1-(2-cyclopentyl-2-hydroxyethyl)-4-ethylpyrrolidin-2-one
CID 104753333
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one (CID 168503820) is 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one is CCOC(CN1CC(CBr)CC1=O)OCC.
What is the InChIKey of 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one?
The InChIKey is SGHXDMBFQZQVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-3-15-11(16-4-2)8-13-7-9(6-12)5-10(13)14/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one has a molecular weight of 294.19 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 168503820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).