2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

C12H21BrN2O — CID 107904621

IUPAC2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C12H21BrN2O/c1-10(13)12(16)15-8-4-5-11(9-15)14-6-2-3-7-14/h10-11H,2-9H2,1H3
InChIKeyGWMUNTZZMQABTN-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.86
Rot. Bonds2

About 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 107904621) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID107904621
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C12H21BrN2O/c1-10(13)12(16)15-8-4-5-11(9-15)14-6-2-3-7-14/h10-11H,2-9H2,1H3
InChIKeyGWMUNTZZMQABTN-UHFFFAOYSA-N
XLogP1.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 107905215
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
5-amino-2-methyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 104684580
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
2-methyl-3-(methylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119858297
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxypropan-1-one
CID 115597897
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253
(2R)-2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 78925476

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (CID 107904621) is 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is CC(Br)C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is GWMUNTZZMQABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-10(13)12(16)15-8-4-5-11(9-15)14-6-2-3-7-14/h10-11H,2-9H2,1H3.
What are the key properties of 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 289.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 107904621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).