2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C9H16BrNO2 — CID 107216575

IUPAC2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H16BrNO2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyDRJSIMNSSSVWFQ-ZETCQYMHSA-N
MW250.14 g/mol
LogP1.14
Rot. Bonds2

About 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 107216575) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID107216575
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H16BrNO2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyDRJSIMNSSSVWFQ-ZETCQYMHSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.14
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

2-bromo-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 114329119
2-(aminomethyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
CID 107217992
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
CID 114328811
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 68920514
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
2-bromo-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82110102
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 107216575) is 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(Br)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is DRJSIMNSSSVWFQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h7,12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 250.14 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 107216575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).