2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid

C14H22F3NO3 — CID 90418993

IUPAC2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
SMILESC=C(CC1(O)CCN(C(=O)O)C(C(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-9(14(15,16)17)7-13(21)5-6-18(11(19)20)10(8-13)12(2,3)4/h10,21H,1,5-8H2,2-4H3,(H,19,20)
InChIKeyAHALNCDSMJCZPS-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.41
Rot. Bonds2

About 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid

2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid (PubChem CID 90418993) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
PubChem CID90418993
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
SMILESC=C(CC1(O)CCN(C(=O)O)C(C(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-9(14(15,16)17)7-13(21)5-6-18(11(19)20)10(8-13)12(2,3)4/h10,21H,1,5-8H2,2-4H3,(H,19,20)
InChIKeyAHALNCDSMJCZPS-UHFFFAOYSA-N
XLogP3.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid (CID 90418993) is 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid is C=C(CC1(O)CCN(C(=O)O)C(C(C)(C)C)C1)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid?
The InChIKey is AHALNCDSMJCZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-9(14(15,16)17)7-13(21)5-6-18(11(19)20)10(8-13)12(2,3)4/h10,21H,1,5-8H2,2-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90418993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).