methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate

C19H21FN2O3 — CID 50982443

IUPACmethyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1
InChIInChI=1S/C19H21FN2O3/c1-25-19(24)17-4-2-3-15(21-17)11-22-10-9-16(18(23)12-22)13-5-7-14(20)8-6-13/h2-8,16,18,23H,9-12H2,1H3/t16-,18+/m0/s1
InChIKeyLJAKTSBUOPGBDN-FUHWJXTLSA-N
MW344.39 g/mol
LogP2.36
Rot. Bonds4

About methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 50982443) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID50982443
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namemethyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1
InChIInChI=1S/C19H21FN2O3/c1-25-19(24)17-4-2-3-15(21-17)11-22-10-9-16(18(23)12-22)13-5-7-14(20)8-6-13/h2-8,16,18,23H,9-12H2,1H3/t16-,18+/m0/s1
InChIKeyLJAKTSBUOPGBDN-FUHWJXTLSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate (CID 50982443) is methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1.
What is the InChIKey of methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is LJAKTSBUOPGBDN-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-25-19(24)17-4-2-3-15(21-17)11-22-10-9-16(18(23)12-22)13-5-7-14(20)8-6-13/h2-8,16,18,23H,9-12H2,1H3/t16-,18+/m0/s1.
What are the key properties of methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 50982443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).