1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone

C7H13BrN2O — CID 130952262

IUPAC1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(N)C(CBr)C1
InChIInChI=1S/C7H13BrN2O/c1-5(11)10-3-6(2-8)7(9)4-10/h6-7H,2-4,9H2,1H3
InChIKeyODJFFRARHNXNEL-UHFFFAOYSA-N
MW221.10 g/mol
LogP0.19
Rot. Bonds1

About 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone

1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 130952262) has the molecular formula C7H13BrN2O and a molecular weight of 221.10 g/mol. Its IUPAC name is 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone
PubChem CID130952262
Molecular FormulaC7H13BrN2O
Molecular Weight221.10 g/mol
Exact Mass220.02
IUPAC Name1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(N)C(CBr)C1
InChIInChI=1S/C7H13BrN2O/c1-5(11)10-3-6(2-8)7(9)4-10/h6-7H,2-4,9H2,1H3
InChIKeyODJFFRARHNXNEL-UHFFFAOYSA-N
XLogP0.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 50.19
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-amino-4-methylpyrrolidin-1-yl)ethanone
CID 82594406
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
1-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 130768808
1-(1-acetylazetidin-3-yl)ethanone;ethane
CID 144882455
1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone
CID 161162625
1-acetyl-5-aminopiperidine-3-carboxylic acid
CID 83989133
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-(3-fluoroazetidin-1-yl)ethanone
CID 89181336
1-[3-(fluoromethyl)azetidin-1-yl]ethanone
CID 121188787
[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid
CID 139385098
1-[3-(2-amino-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 115006765

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone (CID 130952262) is 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(N)C(CBr)C1.
What is the InChIKey of 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ODJFFRARHNXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O/c1-5(11)10-3-6(2-8)7(9)4-10/h6-7H,2-4,9H2,1H3.
What are the key properties of 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone?
1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 221.10 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130952262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).