tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate

C20H27F2NO3 — CID 118110474

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(F)CCNCC2)cc1F
InChIInChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)15-10-14(13-4-5-13)17(11-16(15)21)25-12-20(22)6-8-23-9-7-20/h10-11,13,23H,4-9,12H2,1-3H3
InChIKeyAUFUCKWZDUSKNK-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate (PubChem CID 118110474) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate
PubChem CID118110474
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(F)CCNCC2)cc1F
InChIInChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)15-10-14(13-4-5-13)17(11-16(15)21)25-12-20(22)6-8-23-9-7-20/h10-11,13,23H,4-9,12H2,1-3H3
InChIKeyAUFUCKWZDUSKNK-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate (CID 118110474) is tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(F)CCNCC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate?
The InChIKey is AUFUCKWZDUSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)15-10-14(13-4-5-13)17(11-16(15)21)25-12-20(22)6-8-23-9-7-20/h10-11,13,23H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate has a molecular weight of 367.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]benzoate is sourced from PubChem (CID 118110474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).