2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate

C10H19INO2+ — CID 162508102

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
SMILESCC(C)(OC(=O)CI)C1CC[NH2+]CC1
InChIInChI=1S/C10H18INO2/c1-10(2,14-9(13)7-11)8-3-5-12-6-4-8/h8,12H,3-7H2,1-2H3/p+1
InChIKeyUKRYCRAPEQIZFP-UHFFFAOYSA-O
MW312.17 g/mol
LogP0.72
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate (PubChem CID 162508102) has the molecular formula C10H19INO2+ and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
PubChem CID162508102
Molecular FormulaC10H19INO2+
Molecular Weight312.17 g/mol
Exact Mass312.05
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
SMILESCC(C)(OC(=O)CI)C1CC[NH2+]CC1
InChIInChI=1S/C10H18INO2/c1-10(2,14-9(13)7-11)8-3-5-12-6-4-8/h8,12H,3-7H2,1-2H3/p+1
InChIKeyUKRYCRAPEQIZFP-UHFFFAOYSA-O
XLogP0.72
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 167316028
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
CID 167315276

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate (CID 162508102) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate is CC(C)(OC(=O)CI)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate?
The InChIKey is UKRYCRAPEQIZFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18INO2/c1-10(2,14-9(13)7-11)8-3-5-12-6-4-8/h8,12H,3-7H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate has a molecular weight of 312.17 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate is sourced from PubChem (CID 162508102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).