(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid

C16H19N3O3 — CID 164690116

IUPAC(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccnn2-c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C16H19N3O3/c20-15-7-9-18(11-14(15)16(21)22)10-13-6-8-17-19(13)12-4-2-1-3-5-12/h1-6,8,14-15,20H,7,9-11H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyDXUHSBCIEGUUEA-CABCVRRESA-N
MW301.35 g/mol
LogP1.14
Rot. Bonds4

About (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 164690116) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID164690116
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccnn2-c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C16H19N3O3/c20-15-7-9-18(11-14(15)16(21)22)10-13-6-8-17-19(13)12-4-2-1-3-5-12/h1-6,8,14-15,20H,7,9-11H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyDXUHSBCIEGUUEA-CABCVRRESA-N
XLogP1.14
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid (CID 164690116) is (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccnn2-c2ccccc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DXUHSBCIEGUUEA-CABCVRRESA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15-7-9-18(11-14(15)16(21)22)10-13-6-8-17-19(13)12-4-2-1-3-5-12/h1-6,8,14-15,20H,7,9-11H2,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164690116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).