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

C18H27FN2O4 — CID 95217289

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CN(C)CCCO)C2=O)c1
InChIInChI=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
InChIKeyMOJDAZDBRUHABM-SFHVURJKSA-N
MW354.42 g/mol
LogP1.00
Rot. Bonds8

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 CID95217289
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CN(C)CCCO)C2=O)c1
InChIInChI=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
InChIKeyMOJDAZDBRUHABM-SFHVURJKSA-N
XLogP1.00
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).