(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C20H29NO4 — CID 163318634

IUPAC(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2cc(C)cc(C)c2)CC[C@@H]1O
InChIInChI=1S/C20H29NO4/c1-4-8-20(19(24)25)13-21(9-7-17(20)22)18(23)6-5-16-11-14(2)10-15(3)12-16/h10-12,17,22H,4-9,13H2,1-3H3,(H,24,25)/t17-,20+/m0/s1
InChIKeyZRKZOFYRTPADCX-FXAWDEMLSA-N
MW347.45 g/mol
LogP2.70
Rot. Bonds6

About (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163318634) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163318634
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)CCc2cc(C)cc(C)c2)CC[C@@H]1O
InChIInChI=1S/C20H29NO4/c1-4-8-20(19(24)25)13-21(9-7-17(20)22)18(23)6-5-16-11-14(2)10-15(3)12-16/h10-12,17,22H,4-9,13H2,1-3H3,(H,24,25)/t17-,20+/m0/s1
InChIKeyZRKZOFYRTPADCX-FXAWDEMLSA-N
XLogP2.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4R)-4-hydroxy-1-(2-morpholin-4-ylbenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 163314978

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163318634) is (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)CCc2cc(C)cc(C)c2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZRKZOFYRTPADCX-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-8-20(19(24)25)13-21(9-7-17(20)22)18(23)6-5-16-11-14(2)10-15(3)12-16/h10-12,17,22H,4-9,13H2,1-3H3,(H,24,25)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 347.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163318634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).