methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate

C24H32FN3O4 — CID 70819244

IUPACmethyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(C(C)C)n3)CC2)cc1F
InChIInChI=1S/C24H32FN3O4/c1-15(2)23-26-24(27-32-23)28-9-6-16(7-10-28)20-12-17(20)8-11-31-19-5-4-18(21(25)14-19)13-22(29)30-3/h4-5,14-17,20H,6-13H2,1-3H3/t17-,20-/m1/s1
InChIKeyYSBDLOPUHUCNTE-YLJYHZDGSA-N
MW445.54 g/mol
LogP4.37
Rot. Bonds9

About methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate

methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate (PubChem CID 70819244) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
PubChem CID70819244
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Namemethyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(C(C)C)n3)CC2)cc1F
InChIInChI=1S/C24H32FN3O4/c1-15(2)23-26-24(27-32-23)28-9-6-16(7-10-28)20-12-17(20)8-11-31-19-5-4-18(21(25)14-19)13-22(29)30-3/h4-5,14-17,20H,6-13H2,1-3H3/t17-,20-/m1/s1
InChIKeyYSBDLOPUHUCNTE-YLJYHZDGSA-N
XLogP4.37
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate (CID 70819244) is methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(C(C)C)n3)CC2)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
The InChIKey is YSBDLOPUHUCNTE-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-15(2)23-26-24(27-32-23)28-9-6-16(7-10-28)20-12-17(20)8-11-31-19-5-4-18(21(25)14-19)13-22(29)30-3/h4-5,14-17,20H,6-13H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate?
methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate has a molecular weight of 445.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate is sourced from PubChem (CID 70819244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).