methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate

C17H22FNO3 — CID 118111212

IUPACmethyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F
InChIInChI=1S/C17H22FNO3/c1-21-17(20)14-8-13(12-2-3-12)16(9-15(14)18)22-10-11-4-6-19-7-5-11/h8-9,11-12,19H,2-7,10H2,1H3
InChIKeyBCPMBMGDMFGXCS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.87
Rot. Bonds5

About methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate

methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate (PubChem CID 118111212) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate
PubChem CID118111212
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Namemethyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F
InChIInChI=1S/C17H22FNO3/c1-21-17(20)14-8-13(12-2-3-12)16(9-15(14)18)22-10-11-4-6-19-7-5-11/h8-9,11-12,19H,2-7,10H2,1H3
InChIKeyBCPMBMGDMFGXCS-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate (CID 118111212) is methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate is COC(=O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate?
The InChIKey is BCPMBMGDMFGXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-21-17(20)14-8-13(12-2-3-12)16(9-15(14)18)22-10-11-4-6-19-7-5-11/h8-9,11-12,19H,2-7,10H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate?
methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate has a molecular weight of 307.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate is sourced from PubChem (CID 118111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).