(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one

C20H23NO3 — CID 95988908

IUPAC(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
SMILESCOc1ccccc1[C@@H]1CC(=O)[C@](C)(O)CN1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(23)14-21(13-15-8-4-3-5-9-15)17(12-19(20)22)16-10-6-7-11-18(16)24-2/h3-11,17,23H,12-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyDXGKSCOQWSDQSB-FXAWDEMLSA-N
MW325.41 g/mol
LogP2.96
Rot. Bonds4

About (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one

(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one (PubChem CID 95988908) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one.

Molecular Properties

Compound Name(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
PubChem CID95988908
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
SMILESCOc1ccccc1[C@@H]1CC(=O)[C@](C)(O)CN1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(23)14-21(13-15-8-4-3-5-9-15)17(12-19(20)22)16-10-6-7-11-18(16)24-2/h3-11,17,23H,12-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyDXGKSCOQWSDQSB-FXAWDEMLSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one
CID 171979689
3-benzyl-2-(2-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidin-4-one
CID 87150981
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
2-[4-(2-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 82303598
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
CID 70273035
[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
CID 3051069
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one?
The IUPAC name of (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one (CID 95988908) is (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one.
What is the SMILES notation for (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one?
The canonical SMILES for (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one is COc1ccccc1[C@@H]1CC(=O)[C@](C)(O)CN1Cc1ccccc1.
What is the InChIKey of (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one?
The InChIKey is DXGKSCOQWSDQSB-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(23)14-21(13-15-8-4-3-5-9-15)17(12-19(20)22)16-10-6-7-11-18(16)24-2/h3-11,17,23H,12-14H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one?
(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one has a molecular weight of 325.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one is sourced from PubChem (CID 95988908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).