4-(1-bromoethyl)piperidine-1-carboxylic acid

C8H14BrNO2 — CID 22936412

IUPAC4-(1-bromoethyl)piperidine-1-carboxylic acid
SMILESCC(Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C8H14BrNO2/c1-6(9)7-2-4-10(5-3-7)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVDHOPCLDCHADEQ-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.16
Rot. Bonds1

About 4-(1-bromoethyl)piperidine-1-carboxylic acid

4-(1-bromoethyl)piperidine-1-carboxylic acid (PubChem CID 22936412) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 4-(1-bromoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-bromoethyl)piperidine-1-carboxylic acid
PubChem CID22936412
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name4-(1-bromoethyl)piperidine-1-carboxylic acid
SMILESCC(Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C8H14BrNO2/c1-6(9)7-2-4-10(5-3-7)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVDHOPCLDCHADEQ-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.16
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

1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
CID 106839427
4-[(1S)-1-aminoethyl]piperidine-1-carboxylic acid
CID 137372946
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
4-(2-aminopropyl)piperidine-1-carboxylic acid;hydrochloride
CID 137373042
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691311
4-[(1R)-1-piperazin-1-ylethyl]piperidine-1-carboxylic acid
CID 170432830
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 106839160

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1-bromoethyl)piperidine-1-carboxylic acid (CID 22936412) is 4-(1-bromoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-bromoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-bromoethyl)piperidine-1-carboxylic acid is CC(Br)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1-bromoethyl)piperidine-1-carboxylic acid?
The InChIKey is VDHOPCLDCHADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-6(9)7-2-4-10(5-3-7)8(11)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-(1-bromoethyl)piperidine-1-carboxylic acid?
4-(1-bromoethyl)piperidine-1-carboxylic acid has a molecular weight of 236.11 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22936412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).