3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one

C28H31FN2O2 — CID 58096271

IUPAC3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
SMILESN[C@@H](Cc1cc(F)cc(Cc2ccccc2)c1)C(O)C1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H31FN2O2/c29-24-16-22(14-20-8-3-1-4-9-20)15-23(17-24)18-26(30)27(32)25-12-7-13-31(28(25)33)19-21-10-5-2-6-11-21/h1-6,8-11,15-17,25-27,32H,7,12-14,18-19,30H2/t25?,26-,27?/m0/s1
InChIKeyKRHHYYLEERVALM-QLLQDVQFSA-N
MW446.57 g/mol
LogP4.09
Rot. Bonds8

About 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one

3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one (PubChem CID 58096271) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
PubChem CID58096271
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
SMILESN[C@@H](Cc1cc(F)cc(Cc2ccccc2)c1)C(O)C1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H31FN2O2/c29-24-16-22(14-20-8-3-1-4-9-20)15-23(17-24)18-26(30)27(32)25-12-7-13-31(28(25)33)19-21-10-5-2-6-11-21/h1-6,8-11,15-17,25-27,32H,7,12-14,18-19,30H2/t25?,26-,27?/m0/s1
InChIKeyKRHHYYLEERVALM-QLLQDVQFSA-N
XLogP4.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
CID 70920741
N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 58096255
(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol
CID 69194236
1-benzyl-3-(4-fluorophenyl)piperidin-2-one
CID 22733840
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one
CID 159214281
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one
CID 158852763
(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one
CID 58096234
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one?
The IUPAC name of 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one (CID 58096271) is 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one.
What is the SMILES notation for 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one?
The canonical SMILES for 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one is N[C@@H](Cc1cc(F)cc(Cc2ccccc2)c1)C(O)C1CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one?
The InChIKey is KRHHYYLEERVALM-QLLQDVQFSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-24-16-22(14-20-8-3-1-4-9-20)15-23(17-24)18-26(30)27(32)25-12-7-13-31(28(25)33)19-21-10-5-2-6-11-21/h1-6,8-11,15-17,25-27,32H,7,12-14,18-19,30H2/t25?,26-,27?/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one?
3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one has a molecular weight of 446.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one is sourced from PubChem (CID 58096271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).