2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid

C18H23F3N2O5 — CID 134607364

IUPAC2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(O)C(NC(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)14-13(24)11(8-9-23(14)16(26)27)22-15(25)10-6-4-5-7-12(10)28-18(19,20)21/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyTUXLPSUIUNUINA-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.84
Rot. Bonds3

About 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid

2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 134607364) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID134607364
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(O)C(NC(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)14-13(24)11(8-9-23(14)16(26)27)22-15(25)10-6-4-5-7-12(10)28-18(19,20)21/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyTUXLPSUIUNUINA-UHFFFAOYSA-N
XLogP2.84
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid (CID 134607364) is 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1C(O)C(NC(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is TUXLPSUIUNUINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-17(2,3)14-13(24)11(8-9-23(14)16(26)27)22-15(25)10-6-4-5-7-12(10)28-18(19,20)21/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid?
2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 404.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 134607364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).