3-(bromomethyl)piperidine-1-carboxylic acid

C7H12BrNO2 — CID 57165302

IUPAC3-(bromomethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CBr)C1
InChIInChI=1S/C7H12BrNO2/c8-4-6-2-1-3-9(5-6)7(10)11/h6H,1-5H2,(H,10,11)
InChIKeyDVGJFFBVFHRJEC-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.77
Rot. Bonds1

About 3-(bromomethyl)piperidine-1-carboxylic acid

3-(bromomethyl)piperidine-1-carboxylic acid (PubChem CID 57165302) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-(bromomethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)piperidine-1-carboxylic acid
PubChem CID57165302
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name3-(bromomethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CBr)C1
InChIInChI=1S/C7H12BrNO2/c8-4-6-2-1-3-9(5-6)7(10)11/h6H,1-5H2,(H,10,11)
InChIKeyDVGJFFBVFHRJEC-UHFFFAOYSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.77
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

(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 80659023
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591
3-(ethylaminomethyl)piperidine-1-carboxylic acid
CID 146302928
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
3-(piperazin-1-ylmethyl)piperidine-1-carboxylic acid
CID 68707014
[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80660500
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
(3S)-3-aminoazepane-1-carboxylic acid
CID 67077828
3-(2-hydroxy-3,3-dimethylbutyl)piperidine-1-carboxylic acid
CID 172705786
3-methylpiperidine-1-carboxylic acid
CID 22047728

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(bromomethyl)piperidine-1-carboxylic acid (CID 57165302) is 3-(bromomethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)piperidine-1-carboxylic acid is O=C(O)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)piperidine-1-carboxylic acid?
The InChIKey is DVGJFFBVFHRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c8-4-6-2-1-3-9(5-6)7(10)11/h6H,1-5H2,(H,10,11).
What are the key properties of 3-(bromomethyl)piperidine-1-carboxylic acid?
3-(bromomethyl)piperidine-1-carboxylic acid has a molecular weight of 222.08 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 57165302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).