methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate

C19H21FN2O3 — CID 66905663

IUPACmethyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC[C@@H](CO)[C@H](c3ccccc3)C2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-25-19(24)15-9-17(20)18(21-10-15)22-8-7-14(12-23)16(11-22)13-5-3-2-4-6-13/h2-6,9-10,14,16,23H,7-8,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyKOFSIVPQYNDVRY-HOCLYGCPSA-N
MW344.39 g/mol
LogP2.61
Rot. Bonds4

About methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate

methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 66905663) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
PubChem CID66905663
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namemethyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC[C@@H](CO)[C@H](c3ccccc3)C2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-25-19(24)15-9-17(20)18(21-10-15)22-8-7-14(12-23)16(11-22)13-5-3-2-4-6-13/h2-6,9-10,14,16,23H,7-8,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyKOFSIVPQYNDVRY-HOCLYGCPSA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate (CID 66905663) is methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CC[C@@H](CO)[C@H](c3ccccc3)C2)c(F)c1.
What is the InChIKey of methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is KOFSIVPQYNDVRY-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-25-19(24)15-9-17(20)18(21-10-15)22-8-7-14(12-23)16(11-22)13-5-3-2-4-6-13/h2-6,9-10,14,16,23H,7-8,11-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66905663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).