2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate

C14H28NO2+ — CID 167315018

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H27NO2/c1-5-11(2)10-13(16)17-14(3,4)12-6-8-15-9-7-12/h11-12,15H,5-10H2,1-4H3/p+1
InChIKeyZHNWZRIYWZVPCQ-UHFFFAOYSA-O
MW242.38 g/mol
LogP1.72
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate

2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate (PubChem CID 167315018) has the molecular formula C14H28NO2+ and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
PubChem CID167315018
Molecular FormulaC14H28NO2+
Molecular Weight242.38 g/mol
Exact Mass242.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H27NO2/c1-5-11(2)10-13(16)17-14(3,4)12-6-8-15-9-7-12/h11-12,15H,5-10H2,1-4H3/p+1
InChIKeyZHNWZRIYWZVPCQ-UHFFFAOYSA-O
XLogP1.72
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
tert-butyl (3R)-3-methylpentanoate
CID 158245009
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
CID 167315276
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 2-hydroxy-4-methylpentanoate
CID 167315060
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
CID 167315482

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate (CID 167315018) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate is CCC(C)CC(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate?
The InChIKey is ZHNWZRIYWZVPCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO2/c1-5-11(2)10-13(16)17-14(3,4)12-6-8-15-9-7-12/h11-12,15H,5-10H2,1-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate has a molecular weight of 242.38 g/mol, XLogP of 1.72, 5 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 3-methylpentanoate is sourced from PubChem (CID 167315018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).