methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate

C22H25FN2O3 — CID 118359714

IUPACmethyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccc(C)cn3)C2)cc1F
InChIInChI=1S/C22H25FN2O3/c1-14-5-8-21(24-12-14)25-9-3-4-16(13-25)28-20-11-19(23)18(22(26)27-2)10-17(20)15-6-7-15/h5,8,10-12,15-16H,3-4,6-7,9,13H2,1-2H3/t16-/m1/s1
InChIKeyBJKFEDNAGBPAKC-MRXNPFEDSA-N
MW384.45 g/mol
LogP4.24
Rot. Bonds5

About methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate

methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate (PubChem CID 118359714) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate
PubChem CID118359714
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccc(C)cn3)C2)cc1F
InChIInChI=1S/C22H25FN2O3/c1-14-5-8-21(24-12-14)25-9-3-4-16(13-25)28-20-11-19(23)18(22(26)27-2)10-17(20)15-6-7-15/h5,8,10-12,15-16H,3-4,6-7,9,13H2,1-2H3/t16-/m1/s1
InChIKeyBJKFEDNAGBPAKC-MRXNPFEDSA-N
XLogP4.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate?
The IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate (CID 118359714) is methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate is COC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccc(C)cn3)C2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate?
The InChIKey is BJKFEDNAGBPAKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14-5-8-21(24-12-14)25-9-3-4-16(13-25)28-20-11-19(23)18(22(26)27-2)10-17(20)15-6-7-15/h5,8,10-12,15-16H,3-4,6-7,9,13H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate?
methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate has a molecular weight of 384.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-fluoro-4-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]oxybenzoate is sourced from PubChem (CID 118359714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).