2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate

C20H33NO3 — CID 155075739

IUPAC2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate
SMILESCC(C)(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C1CCNCC1
InChIInChI=1S/C20H33NO3/c1-18(2,16-3-5-21-6-4-16)24-17(22)12-19-8-14-7-15(9-19)11-20(23,10-14)13-19/h14-16,21,23H,3-13H2,1-2H3
InChIKeyKRRACEHKSRPPJF-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.03
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate

2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate (PubChem CID 155075739) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate
PubChem CID155075739
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate
SMILESCC(C)(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C1CCNCC1
InChIInChI=1S/C20H33NO3/c1-18(2,16-3-5-21-6-4-16)24-17(22)12-19-8-14-7-15(9-19)11-20(23,10-14)13-19/h14-16,21,23H,3-13H2,1-2H3
InChIKeyKRRACEHKSRPPJF-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate (CID 155075739) is 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate is CC(C)(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate?
The InChIKey is KRRACEHKSRPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-18(2,16-3-5-21-6-4-16)24-17(22)12-19-8-14-7-15(9-19)11-20(23,10-14)13-19/h14-16,21,23H,3-13H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate?
2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate has a molecular weight of 335.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate is sourced from PubChem (CID 155075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).