3-bromo-1,2,2,5,5-pentamethylpyrrolidine

C9H18BrN — CID 122414766

IUPAC3-bromo-1,2,2,5,5-pentamethylpyrrolidine
SMILESCN1C(C)(C)CC(Br)C1(C)C
InChIInChI=1S/C9H18BrN/c1-8(2)6-7(10)9(3,4)11(8)5/h7H,6H2,1-5H3
InChIKeyGJYUZMKSBMIOEL-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.64
Rot. Bonds

About 3-bromo-1,2,2,5,5-pentamethylpyrrolidine

3-bromo-1,2,2,5,5-pentamethylpyrrolidine (PubChem CID 122414766) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-bromo-1,2,2,5,5-pentamethylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1,2,2,5,5-pentamethylpyrrolidine
PubChem CID122414766
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name3-bromo-1,2,2,5,5-pentamethylpyrrolidine
SMILESCN1C(C)(C)CC(Br)C1(C)C
InChIInChI=1S/C9H18BrN/c1-8(2)6-7(10)9(3,4)11(8)5/h7H,6H2,1-5H3
InChIKeyGJYUZMKSBMIOEL-UHFFFAOYSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.64
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

CID 59112173
CID 59112173
(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one
CID 92857917
1,2,2,3,4,4,6,6-octamethylpiperidine
CID 22969579
1,2,2,4,6,6-hexamethylpiperidine;methane
CID 159576451
1,2,2,4,6,6-hexamethylpiperidine;vanadium
CID 159209902
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanone
CID 59745323
[4-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxycyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 140895326
2-amino-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
CID 175065777
tris(1,2,2,6,6-pentamethylpiperidin-4-ol);phosphorous acid
CID 160951906
8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724292
oxo-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]phosphanium
CID 15358025
1,2,2,3,6,6-hexamethylpiperidin-4-one
CID 14811802

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2,2,5,5-pentamethylpyrrolidine?
The IUPAC name of 3-bromo-1,2,2,5,5-pentamethylpyrrolidine (CID 122414766) is 3-bromo-1,2,2,5,5-pentamethylpyrrolidine.
What is the SMILES notation for 3-bromo-1,2,2,5,5-pentamethylpyrrolidine?
The canonical SMILES for 3-bromo-1,2,2,5,5-pentamethylpyrrolidine is CN1C(C)(C)CC(Br)C1(C)C.
What is the InChIKey of 3-bromo-1,2,2,5,5-pentamethylpyrrolidine?
The InChIKey is GJYUZMKSBMIOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN/c1-8(2)6-7(10)9(3,4)11(8)5/h7H,6H2,1-5H3.
What are the key properties of 3-bromo-1,2,2,5,5-pentamethylpyrrolidine?
3-bromo-1,2,2,5,5-pentamethylpyrrolidine has a molecular weight of 220.15 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2,2,5,5-pentamethylpyrrolidine is sourced from PubChem (CID 122414766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).