1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one

C10H18BrNO2 — CID 130941367

IUPAC1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N(CC(O)CBr)C(C)C1C
InChIInChI=1S/C10H18BrNO2/c1-6-7(2)10(14)12(8(6)3)5-9(13)4-11/h6-9,13H,4-5H2,1-3H3
InChIKeyQEMSPUJCXNBYAS-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.25
Rot. Bonds3

About 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one

1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one (PubChem CID 130941367) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
PubChem CID130941367
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N(CC(O)CBr)C(C)C1C
InChIInChI=1S/C10H18BrNO2/c1-6-7(2)10(14)12(8(6)3)5-9(13)4-11/h6-9,13H,4-5H2,1-3H3
InChIKeyQEMSPUJCXNBYAS-UHFFFAOYSA-N
XLogP1.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
CID 130899092
1-(2-aminobutyl)-3,4,5-trimethylpyrrolidin-2-one
CID 131097871
1-[2-(aminomethyl)prop-2-enyl]-3,4,5-trimethylpyrrolidin-2-one
CID 131198115
1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one
CID 131223544
1,4-diethyl-3-methylazetidin-2-one
CID 123697315
(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 99107338
1-bromo-3-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-2-ol
CID 131000963
2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512943
1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180659
1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
CID 114681046
ethane;1-ethyl-3,5-dimethylpyrrolidin-2-one
CID 178164464
1-(3-azabicyclo[3.2.0]heptan-3-yl)-3-bromopropan-2-ol
CID 164659265

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one (CID 130941367) is 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one is CC1C(=O)N(CC(O)CBr)C(C)C1C.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one?
The InChIKey is QEMSPUJCXNBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-6-7(2)10(14)12(8(6)3)5-9(13)4-11/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one?
1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one has a molecular weight of 264.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 130941367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).