1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone

C18H27NO3 — CID 155492666

IUPAC1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCCC[C@@]1(CO)CN(C(=O)Cc2ccccc2C)CC[C@H]1O
InChIInChI=1S/C18H27NO3/c1-3-9-18(13-20)12-19(10-8-16(18)21)17(22)11-15-7-5-4-6-14(15)2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyBZQFLHYPAMCZHP-AEFFLSMTSA-N
MW305.42 g/mol
LogP1.91
Rot. Bonds5

About 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone

1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 155492666) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID155492666
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCCC[C@@]1(CO)CN(C(=O)Cc2ccccc2C)CC[C@H]1O
InChIInChI=1S/C18H27NO3/c1-3-9-18(13-20)12-19(10-8-16(18)21)17(22)11-15-7-5-4-6-14(15)2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyBZQFLHYPAMCZHP-AEFFLSMTSA-N
XLogP1.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 157012890
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
[1-(2-fluorophenyl)cyclopropyl]-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155500159
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155918250
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone (CID 155492666) is 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone is CCC[C@@]1(CO)CN(C(=O)Cc2ccccc2C)CC[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is BZQFLHYPAMCZHP-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-9-18(13-20)12-19(10-8-16(18)21)17(22)11-15-7-5-4-6-14(15)2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 305.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 155492666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).