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

C11H21ClNO2+ — CID 167316442

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C11H20ClNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h8-9,13H,4-7H2,1-3H3/p+1
InChIKeyCVDCKIYODINZQI-UHFFFAOYSA-O
MW234.75 g/mol
LogP0.91
Rot. Bonds3

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

2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate (PubChem CID 167316442) has the molecular formula C11H21ClNO2+ and a molecular weight of 234.75 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
PubChem CID167316442
Molecular FormulaC11H21ClNO2+
Molecular Weight234.75 g/mol
Exact Mass234.13
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C11H20ClNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h8-9,13H,4-7H2,1-3H3/p+1
InChIKeyCVDCKIYODINZQI-UHFFFAOYSA-O
XLogP0.91
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
CID 167315060
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
CID 167316197
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 2-hydroxypropanoate
CID 58944231
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
CID 167315482
2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
CID 162508134
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 167316028
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 167315508
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate (CID 167316442) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate is CC(Cl)C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate?
The InChIKey is CVDCKIYODINZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20ClNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h8-9,13H,4-7H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate has a molecular weight of 234.75 g/mol, XLogP of 0.91, 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-chloropropanoate is sourced from PubChem (CID 167316442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).