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

C16H20FNO3 — CID 118110549

IUPACmethyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(O[C@@H]2CCCNC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-20-16(19)13-7-12(10-4-5-10)15(8-14(13)17)21-11-3-2-6-18-9-11/h7-8,10-11,18H,2-6,9H2,1H3/t11-/m1/s1
InChIKeyKIGOHTNLKDGUKB-LLVKDONJSA-N
MW293.34 g/mol
LogP2.62
Rot. Bonds4

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

methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate (PubChem CID 118110549) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate
PubChem CID118110549
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(O[C@@H]2CCCNC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-20-16(19)13-7-12(10-4-5-10)15(8-14(13)17)21-11-3-2-6-18-9-11/h7-8,10-11,18H,2-6,9H2,1H3/t11-/m1/s1
InChIKeyKIGOHTNLKDGUKB-LLVKDONJSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.62
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-[(3R)-piperidin-3-yl]oxybenzoate?
The IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate (CID 118110549) is methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate is COC(=O)c1cc(C2CC2)c(O[C@@H]2CCCNC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate?
The InChIKey is KIGOHTNLKDGUKB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-20-16(19)13-7-12(10-4-5-10)15(8-14(13)17)21-11-3-2-6-18-9-11/h7-8,10-11,18H,2-6,9H2,1H3/t11-/m1/s1.
What are the key properties of methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate?
methyl 5-cyclopropyl-2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzoate has a molecular weight of 293.34 g/mol, XLogP of 2.62, 4 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-[(3R)-piperidin-3-yl]oxybenzoate is sourced from PubChem (CID 118110549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).