(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid

C23H27NO5 — CID 135117162

IUPAC(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(COc3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C23H27NO5/c1-2-12-23(22(27)28)13-14-24(15-20(23)25)21(26)18-10-8-17(9-11-18)16-29-19-6-4-3-5-7-19/h3-11,20,25H,2,12-16H2,1H3,(H,27,28)/t20-,23-/m0/s1
InChIKeyQQZMYOBJGFHQLT-REWPJTCUSA-N
MW397.47 g/mol
LogP3.34
Rot. Bonds7

About (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 135117162) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID135117162
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(COc3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C23H27NO5/c1-2-12-23(22(27)28)13-14-24(15-20(23)25)21(26)18-10-8-17(9-11-18)16-29-19-6-4-3-5-7-19/h3-11,20,25H,2,12-16H2,1H3,(H,27,28)/t20-,23-/m0/s1
InChIKeyQQZMYOBJGFHQLT-REWPJTCUSA-N
XLogP3.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
[3-(methylamino)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119490079
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119645905
(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163306068

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid (CID 135117162) is (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(COc3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is QQZMYOBJGFHQLT-REWPJTCUSA-N. The full InChI is InChI=1S/C23H27NO5/c1-2-12-23(22(27)28)13-14-24(15-20(23)25)21(26)18-10-8-17(9-11-18)16-29-19-6-4-3-5-7-19/h3-11,20,25H,2,12-16H2,1H3,(H,27,28)/t20-,23-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135117162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).