(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C20H23FN2O3 — CID 166614630

IUPAC(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1cc(C)nc(N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1
InChIInChI=1S/C20H23FN2O3/c1-13-9-14(2)22-18(10-13)23-8-7-17(24)20(12-23,19(25)26)11-15-3-5-16(21)6-4-15/h3-6,9-10,17,24H,7-8,11-12H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyBDLWGWYUDPVQRF-YLJYHZDGSA-N
MW358.41 g/mol
LogP2.72
Rot. Bonds4

About (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 166614630) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID166614630
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1cc(C)nc(N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1
InChIInChI=1S/C20H23FN2O3/c1-13-9-14(2)22-18(10-13)23-8-7-17(24)20(12-23,19(25)26)11-15-3-5-16(21)6-4-15/h3-6,9-10,17,24H,7-8,11-12H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyBDLWGWYUDPVQRF-YLJYHZDGSA-N
XLogP2.72
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 166614630) is (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is Cc1cc(C)nc(N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1.
What is the InChIKey of (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is BDLWGWYUDPVQRF-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-13-9-14(2)22-18(10-13)23-8-7-17(24)20(12-23,19(25)26)11-15-3-5-16(21)6-4-15/h3-6,9-10,17,24H,7-8,11-12H2,1-2H3,(H,25,26)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 166614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).