(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one

C9H16BrNO — CID 125425518

IUPAC(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one
SMILESCCC1(CC)C[C@@H](CBr)NC1=O
InChIInChI=1S/C9H16BrNO/c1-3-9(4-2)5-7(6-10)11-8(9)12/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFLJLHGZLHXCAKX-ZETCQYMHSA-N
MW234.14 g/mol
LogP2.08
Rot. Bonds3

About (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one

(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one (PubChem CID 125425518) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one
PubChem CID125425518
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one
SMILESCCC1(CC)C[C@@H](CBr)NC1=O
InChIInChI=1S/C9H16BrNO/c1-3-9(4-2)5-7(6-10)11-8(9)12/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFLJLHGZLHXCAKX-ZETCQYMHSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(bromomethyl)-3,3-dimethylpyrrolidin-2-one
CID 124705409
3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 146252594
4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile
CID 146242772
(5R)-3,3-diethyl-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 148615412
[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate
CID 54036674
5-(hydroxymethyl)-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 23359507
3,3-difluoro-5-(hydroxymethyl)pyrrolidin-2-one;ethane
CID 143764227
3,3-diethylpiperidin-2-one
CID 10329495
(5S)-3,3-difluoro-5-(2-methylpropyl)pyrrolidin-2-one
CID 162574237
(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 174285479
2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione
CID 170402507
3,3-difluoro-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 135231042

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one?
The IUPAC name of (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one (CID 125425518) is (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one is CCC1(CC)C[C@@H](CBr)NC1=O.
What is the InChIKey of (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one?
The InChIKey is FLJLHGZLHXCAKX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-3-9(4-2)5-7(6-10)11-8(9)12/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one?
(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one has a molecular weight of 234.14 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one is sourced from PubChem (CID 125425518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).