(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid

C18H25NO4 — CID 135088400

IUPAC(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-2-10-18(17(22)23)11-12-19(13-15(18)20)16(21)9-8-14-6-4-3-5-7-14/h3-7,15,20H,2,8-13H2,1H3,(H,22,23)/t15-,18-/m0/s1
InChIKeyKPHXHFZPUROYIN-YJBOKZPZSA-N
MW319.40 g/mol
LogP2.08
Rot. Bonds6

About (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 135088400) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID135088400
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-2-10-18(17(22)23)11-12-19(13-15(18)20)16(21)9-8-14-6-4-3-5-7-14/h3-7,15,20H,2,8-13H2,1H3,(H,22,23)/t15-,18-/m0/s1
InChIKeyKPHXHFZPUROYIN-YJBOKZPZSA-N
XLogP2.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135119662
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 157015807
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid (CID 135088400) is (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is KPHXHFZPUROYIN-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-10-18(17(22)23)11-12-19(13-15(18)20)16(21)9-8-14-6-4-3-5-7-14/h3-7,15,20H,2,8-13H2,1H3,(H,22,23)/t15-,18-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135088400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).