tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid

C21H25F6NO5 — CID 118110669

IUPACtert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@H]2CNCC(F)(F)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F3NO3.C2HF3O2/c1-18(2,3)26-17(24)14-6-13(11-4-5-11)16(7-15(14)20)25-12-8-19(21,22)10-23-9-12;3-2(4,5)1(6)7/h6-7,11-12,23H,4-5,8-10H2,1-3H3;(H,6,7)/t12-;/m1./s1
InChIKeyFJNFXCBCAVZPLS-UTONKHPSSA-N
MW485.42 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid

tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid (PubChem CID 118110669) has the molecular formula C21H25F6NO5 and a molecular weight of 485.42 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid
PubChem CID118110669
Molecular FormulaC21H25F6NO5
Molecular Weight485.42 g/mol
Exact Mass485.16
IUPAC Nametert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@H]2CNCC(F)(F)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F3NO3.C2HF3O2/c1-18(2,3)26-17(24)14-6-13(11-4-5-11)16(7-15(14)20)25-12-8-19(21,22)10-23-9-12;3-2(4,5)1(6)7/h6-7,11-12,23H,4-5,8-10H2,1-3H3;(H,6,7)/t12-;/m1./s1
InChIKeyFJNFXCBCAVZPLS-UTONKHPSSA-N
XLogP4.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid (CID 118110669) is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@H]2CNCC(F)(F)C2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is FJNFXCBCAVZPLS-UTONKHPSSA-N. The full InChI is InChI=1S/C19H24F3NO3.C2HF3O2/c1-18(2,3)26-17(24)14-6-13(11-4-5-11)16(7-15(14)20)25-12-8-19(21,22)10-23-9-12;3-2(4,5)1(6)7/h6-7,11-12,23H,4-5,8-10H2,1-3H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 485.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-difluoropiperidin-3-yl]oxy-2-fluorobenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).