tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate

C19H26F3NO2 — CID 147711926

IUPACtert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyGUWNHTRTGOLPFQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate (PubChem CID 147711926) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
PubChem CID147711926
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyGUWNHTRTGOLPFQ-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate (CID 147711926) is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate is CC(C)(C)OC(=O)CCC1CCCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
The InChIKey is GUWNHTRTGOLPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)11-6-14-5-4-12-23(13-14)16-9-7-15(8-10-16)19(20,21)22/h7-10,14H,4-6,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate?
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate has a molecular weight of 357.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 147711926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).