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

C14H28NO3+ — CID 167315060

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
SMILESCC(C)CC(O)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H27NO3/c1-10(2)9-12(16)13(17)18-14(3,4)11-5-7-15-8-6-11/h10-12,15-16H,5-9H2,1-4H3/p+1
InChIKeyDNLQNQUWVNAOTL-UHFFFAOYSA-O
MW258.38 g/mol
LogP0.69
Rot. Bonds5

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

2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate (PubChem CID 167315060) has the molecular formula C14H28NO3+ and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
PubChem CID167315060
Molecular FormulaC14H28NO3+
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
SMILESCC(C)CC(O)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H27NO3/c1-10(2)9-12(16)13(17)18-14(3,4)11-5-7-15-8-6-11/h10-12,15-16H,5-9H2,1-4H3/p+1
InChIKeyDNLQNQUWVNAOTL-UHFFFAOYSA-O
XLogP0.69
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
CID 167315482
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 butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
CID 167316197
2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
CID 162508134
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 (E)-4-(dimethylamino)but-2-enoate
CID 167315528

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate (CID 167315060) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate is CC(C)CC(O)C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate?
The InChIKey is DNLQNQUWVNAOTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO3/c1-10(2)9-12(16)13(17)18-14(3,4)11-5-7-15-8-6-11/h10-12,15-16H,5-9H2,1-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate has a molecular weight of 258.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 167315060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).