1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate

C19H29NO3 — CID 7081646

IUPAC1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
SMILESCC(C)c1cc(C[NH+]2CCC(C(=O)[O-])CC2)cc(C(C)C)c1O
InChIInChI=1S/C19H29NO3/c1-12(2)16-9-14(10-17(13(3)4)18(16)21)11-20-7-5-15(6-8-20)19(22)23/h9-10,12-13,15,21H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyZDWFKVOCKKVZCL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.18
Rot. Bonds5

About 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate

1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7081646) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7081646
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
SMILESCC(C)c1cc(C[NH+]2CCC(C(=O)[O-])CC2)cc(C(C)C)c1O
InChIInChI=1S/C19H29NO3/c1-12(2)16-9-14(10-17(13(3)4)18(16)21)11-20-7-5-15(6-8-20)19(22)23/h9-10,12-13,15,21H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyZDWFKVOCKKVZCL-UHFFFAOYSA-N
XLogP1.18
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate (CID 7081646) is 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate is CC(C)c1cc(C[NH+]2CCC(C(=O)[O-])CC2)cc(C(C)C)c1O.
What is the InChIKey of 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is ZDWFKVOCKKVZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)16-9-14(10-17(13(3)4)18(16)21)11-20-7-5-15(6-8-20)19(22)23/h9-10,12-13,15,21H,5-8,11H2,1-4H3,(H,22,23).
What are the key properties of 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate?
1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7081646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).