(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one

C18H27FN2O4 — CID 95217289

About (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one (PubChem CID 95217289) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
• PubChem CID: 95217289
• Molecular Formula: C18H27FN2O4
• Molecular Weight: 354.42 g/mol
• Exact Mass: 354.20
• IUPAC Name: (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
• SMILES: COc1ccc(F)c(CN2CCC[C@](O)(CN(C)CCCO)C2=O)c1
• InChI: InChI=1S/C18H27FN2O4/c1-20(8-4-10-22)13-18(24)7-3-9-21(17(18)23)12-14-11-15(25-2)5-6-16(14)19/h5-6,11,22,24H,3-4,7-10,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: MOJDAZDBRUHABM-SFHVURJKSA-N
• XLogP: 1.00
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.42
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one?

The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one (CID 95217289) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one.

What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one?

The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@](O)(CN(C)CCCO)C2=O)c1.

What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one?

The InChIKey is MOJDAZDBRUHABM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-20(8-4-10-22)13-18(24)7-3-9-21(17(18)23)12-14-11-15(25-2)5-6-16(14)19/h5-6,11,22,24H,3-4,7-10,12-13H2,1-2H3/t18-/m0/s1.

What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one?

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one has a molecular weight of 354.42 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 95217289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).