1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate

C10H19NO3 — CID 67080847

IUPAC1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC(O)CC1
InChIInChI=1S/C10H19NO3/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8,12H,4-7H2,1-3H3
InChIKeyURQBHHQYESWZOQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.10
Rot. Bonds

About 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate

1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate (PubChem CID 67080847) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate
PubChem CID67080847
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC(O)CC1
InChIInChI=1S/C10H19NO3/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8,12H,4-7H2,1-3H3
InChIKeyURQBHHQYESWZOQ-UHFFFAOYSA-N
XLogP0.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate?
The IUPAC name of 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate (CID 67080847) is 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate.
What is the SMILES notation for 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate?
The canonical SMILES for 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCC(O)CC1.
What is the InChIKey of 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate?
The InChIKey is URQBHHQYESWZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8,12H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate?
1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 67080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).