tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate

C18H23F3N2O5 — CID 134278929

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@H](O)C1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-9-8-12(13(24)10-23)22-15(25)11-6-4-5-7-14(11)27-18(19,20)21/h4-7,12-13,24H,8-10H2,1-3H3,(H,22,25)/t12-,13-/m1/s1
InChIKeyHBOPHLRUJXWHBL-CHWSQXEVSA-N
MW404.39 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 134278929) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
PubChem CID134278929
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@H](O)C1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-9-8-12(13(24)10-23)22-15(25)11-6-4-5-7-14(11)27-18(19,20)21/h4-7,12-13,24H,8-10H2,1-3H3,(H,22,25)/t12-,13-/m1/s1
InChIKeyHBOPHLRUJXWHBL-CHWSQXEVSA-N
XLogP2.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate (CID 134278929) is tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is HBOPHLRUJXWHBL-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(26)23-9-8-12(13(24)10-23)22-15(25)11-6-4-5-7-14(11)27-18(19,20)21/h4-7,12-13,24H,8-10H2,1-3H3,(H,22,25)/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[[2-(trifluoromethoxy)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134278929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).