2-(bromomethyl)azetidine-1-carboxylic acid

C5H8BrNO2 — CID 154005455

IUPAC2-(bromomethyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1CBr
InChIInChI=1S/C5H8BrNO2/c6-3-4-1-2-7(4)5(8)9/h4H,1-3H2,(H,8,9)
InChIKeyQTGSQUYVNPDGCQ-UHFFFAOYSA-N
MW194.03 g/mol
LogP1.13
Rot. Bonds1

About 2-(bromomethyl)azetidine-1-carboxylic acid

2-(bromomethyl)azetidine-1-carboxylic acid (PubChem CID 154005455) has the molecular formula C5H8BrNO2 and a molecular weight of 194.03 g/mol. Its IUPAC name is 2-(bromomethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)azetidine-1-carboxylic acid
PubChem CID154005455
Molecular FormulaC5H8BrNO2
Molecular Weight194.03 g/mol
Exact Mass192.97
IUPAC Name2-(bromomethyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CCC1CBr
InChIInChI=1S/C5H8BrNO2/c6-3-4-1-2-7(4)5(8)9/h4H,1-3H2,(H,8,9)
InChIKeyQTGSQUYVNPDGCQ-UHFFFAOYSA-N
XLogP1.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid
CID 139490802
(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
CID 174173440
(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid
CID 87470345
2-(dimethylcarbamoyloxymethyl)azetidine-1-carboxylic acid
CID 126643615
2-(methylcarbamoyloxymethyl)azetidine-1-carboxylic acid
CID 126643654
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid
CID 155026820
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395
2-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylic acid
CID 121306001
(2R)-2-(2-bromoacetyl)pyrrolidine-1-carboxylic acid
CID 126526083
2-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 87391824
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)azetidine-1-carboxylic acid?
The IUPAC name of 2-(bromomethyl)azetidine-1-carboxylic acid (CID 154005455) is 2-(bromomethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)azetidine-1-carboxylic acid is O=C(O)N1CCC1CBr.
What is the InChIKey of 2-(bromomethyl)azetidine-1-carboxylic acid?
The InChIKey is QTGSQUYVNPDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO2/c6-3-4-1-2-7(4)5(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 2-(bromomethyl)azetidine-1-carboxylic acid?
2-(bromomethyl)azetidine-1-carboxylic acid has a molecular weight of 194.03 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 154005455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).