(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C22H33FN2O3 — CID 164697410

IUPAC(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(C)(CN1CCCC1)CN1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C22H33FN2O3/c1-21(2,14-24-10-3-4-11-24)15-25-12-9-19(26)22(16-25,20(27)28)13-17-5-7-18(23)8-6-17/h5-8,19,26H,3-4,9-16H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyHTYDTKGKSFWTBH-SIKLNZKXSA-N
MW392.52 g/mol
LogP2.63
Rot. Bonds7

About (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164697410) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164697410
Molecular FormulaC22H33FN2O3
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Name(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCC(C)(CN1CCCC1)CN1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C22H33FN2O3/c1-21(2,14-24-10-3-4-11-24)15-25-12-9-19(26)22(16-25,20(27)28)13-17-5-7-18(23)8-6-17/h5-8,19,26H,3-4,9-16H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyHTYDTKGKSFWTBH-SIKLNZKXSA-N
XLogP2.63
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
CID 169412730
(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689679
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164688392
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 164694592
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 164695359
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164697410) is (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is CC(C)(CN1CCCC1)CN1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is HTYDTKGKSFWTBH-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-21(2,14-24-10-3-4-11-24)15-25-12-9-19(26)22(16-25,20(27)28)13-17-5-7-18(23)8-6-17/h5-8,19,26H,3-4,9-16H2,1-2H3,(H,27,28)/t19-,22+/m0/s1.
What are the key properties of (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 392.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164697410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).