1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol

C12H21NO — CID 4254918

IUPAC1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol
SMILESC#CC1(O)CCN(C(C)(C)C)CC1C
InChIInChI=1S/C12H21NO/c1-6-12(14)7-8-13(9-10(12)2)11(3,4)5/h1,10,14H,7-9H2,2-5H3
InChIKeyULFVSNXPAQBNDD-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.49
Rot. Bonds

About 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol

1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol (PubChem CID 4254918) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol
PubChem CID4254918
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol
SMILESC#CC1(O)CCN(C(C)(C)C)CC1C
InChIInChI=1S/C12H21NO/c1-6-12(14)7-8-13(9-10(12)2)11(3,4)5/h1,10,14H,7-9H2,2-5H3
InChIKeyULFVSNXPAQBNDD-UHFFFAOYSA-N
XLogP1.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol?
The IUPAC name of 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol (CID 4254918) is 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol?
The canonical SMILES for 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol is C#CC1(O)CCN(C(C)(C)C)CC1C.
What is the InChIKey of 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol?
The InChIKey is ULFVSNXPAQBNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-12(14)7-8-13(9-10(12)2)11(3,4)5/h1,10,14H,7-9H2,2-5H3.
What are the key properties of 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol?
1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol has a molecular weight of 195.31 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynyl-3-methylpiperidin-4-ol is sourced from PubChem (CID 4254918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).