2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate

C13H25ClNO2+ — CID 167315279

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
SMILESCC(C)(OC(=O)CCCCCl)C1CC[NH2+]CC1
InChIInChI=1S/C13H24ClNO2/c1-13(2,11-6-9-15-10-7-11)17-12(16)5-3-4-8-14/h11,15H,3-10H2,1-2H3/p+1
InChIKeyDCEKCJJNPBRZAR-UHFFFAOYSA-O
MW262.80 g/mol
LogP1.69
Rot. Bonds6

About 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate

2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate (PubChem CID 167315279) has the molecular formula C13H25ClNO2+ and a molecular weight of 262.80 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
PubChem CID167315279
Molecular FormulaC13H25ClNO2+
Molecular Weight262.80 g/mol
Exact Mass262.16
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
SMILESCC(C)(OC(=O)CCCCCl)C1CC[NH2+]CC1
InChIInChI=1S/C13H24ClNO2/c1-13(2,11-6-9-15-10-7-11)17-12(16)5-3-4-8-14/h11,15H,3-10H2,1-2H3/p+1
InChIKeyDCEKCJJNPBRZAR-UHFFFAOYSA-O
XLogP1.69
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.80
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
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-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate (CID 167315279) is 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate is CC(C)(OC(=O)CCCCCl)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate?
The InChIKey is DCEKCJJNPBRZAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24ClNO2/c1-13(2,11-6-9-15-10-7-11)17-12(16)5-3-4-8-14/h11,15H,3-10H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate has a molecular weight of 262.80 g/mol, XLogP of 1.69, 6 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 5-chloropentanoate is sourced from PubChem (CID 167315279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).