(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid

C19H27NO4 — CID 163311296

IUPAC(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2C)CC[C@H]1O
InChIInChI=1S/C19H27NO4/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-15-7-5-4-6-14(15)2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyZJEACZGAXLOZKX-VQIMIIECSA-N
MW333.43 g/mol
LogP2.39
Rot. Bonds6

About (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163311296) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163311296
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2C)CC[C@H]1O
InChIInChI=1S/C19H27NO4/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-15-7-5-4-6-14(15)2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyZJEACZGAXLOZKX-VQIMIIECSA-N
XLogP2.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163318634
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid (CID 163311296) is (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)CCc2ccccc2C)CC[C@H]1O.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZJEACZGAXLOZKX-VQIMIIECSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-11-19(18(23)24)13-20(12-10-16(19)21)17(22)9-8-15-7-5-4-6-14(15)2/h4-7,16,21H,3,8-13H2,1-2H3,(H,23,24)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163311296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).