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

C22H31NO4 — CID 163307973

IUPAC(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]1O
InChIInChI=1S/C22H31NO4/c1-2-11-22(20(26)27)14-15-23(16-18(22)24)19(25)21(12-7-4-8-13-21)17-9-5-3-6-10-17/h3,5-6,9-10,18,24H,2,4,7-8,11-16H2,1H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyXEMDQNLGZBLQAP-GCJKJVERSA-N
MW373.49 g/mol
LogP3.35
Rot. Bonds5

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

(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 163307973) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID163307973
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]1O
InChIInChI=1S/C22H31NO4/c1-2-11-22(20(26)27)14-15-23(16-18(22)24)19(25)21(12-7-4-8-13-21)17-9-5-3-6-10-17/h3,5-6,9-10,18,24H,2,4,7-8,11-16H2,1H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyXEMDQNLGZBLQAP-GCJKJVERSA-N
XLogP3.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 119541574
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(1-phenylcyclohexyl)methanone
CID 70723981
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 163316586
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155498461
(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135094052
7-(1-phenylcyclohexanecarbonyl)-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643999
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid (CID 163307973) is (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is XEMDQNLGZBLQAP-GCJKJVERSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-11-22(20(26)27)14-15-23(16-18(22)24)19(25)21(12-7-4-8-13-21)17-9-5-3-6-10-17/h3,5-6,9-10,18,24H,2,4,7-8,11-16H2,1H3,(H,26,27)/t18-,22+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 373.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).