(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

C21H23FN2O6 — CID 171711374

IUPAC(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCC(=O)c1ccc(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)nc1.O=CO
InChIInChI=1S/C20H21FN2O4.CH2O2/c1-13(24)15-5-6-18(22-11-15)23-8-7-17(25)20(12-23,19(26)27)10-14-3-2-4-16(21)9-14;2-1-3/h2-6,9,11,17,25H,7-8,10,12H2,1H3,(H,26,27);1H,(H,2,3)/t17-,20+;/m0./s1
InChIKeyXDHNANUZFFEMHX-YFUYRHFLSA-N
MW418.42 g/mol
LogP2.01
Rot. Bonds5

About (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (PubChem CID 171711374) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
PubChem CID171711374
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCC(=O)c1ccc(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)nc1.O=CO
InChIInChI=1S/C20H21FN2O4.CH2O2/c1-13(24)15-5-6-18(22-11-15)23-8-7-17(25)20(12-23,19(26)27)10-14-3-2-4-16(21)9-14;2-1-3/h2-6,9,11,17,25H,7-8,10,12H2,1H3,(H,26,27);1H,(H,2,3)/t17-,20+;/m0./s1
InChIKeyXDHNANUZFFEMHX-YFUYRHFLSA-N
XLogP2.01
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 164694232
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
CID 171316833
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[4-(methylcarbamoyl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 165420544
(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166614630
(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691120
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (CID 171711374) is (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is CC(=O)c1ccc(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)nc1.O=CO.
What is the InChIKey of (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The InChIKey is XDHNANUZFFEMHX-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H21FN2O4.CH2O2/c1-13(24)15-5-6-18(22-11-15)23-8-7-17(25)20(12-23,19(26)27)10-14-3-2-4-16(21)9-14;2-1-3/h2-6,9,11,17,25H,7-8,10,12H2,1H3,(H,26,27);1H,(H,2,3)/t17-,20+;/m0./s1.
What are the key properties of (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid has a molecular weight of 418.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171711374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).