3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

C17H21N3O3 — CID 134699639

About 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 134699639) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 134699639
• Molecular Formula: C17H21N3O3
• Molecular Weight: 315.37 g/mol
• Exact Mass: 315.16
• IUPAC Name: 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
• SMILES: Cc1cc(C[C@@H]2CN(Cc3cccc(C(=O)O)c3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C17H21N3O3/c1-11-5-15(19-18-11)7-14-9-20(10-16(14)21)8-12-3-2-4-13(6-12)17(22)23/h2-6,14,16,21H,7-10H2,1H3,(H,18,19)(H,22,23)/t14-,16-/m1/s1
• InChIKey: SEYBPRREYXMYOF-GDBMZVCRSA-N
• XLogP: 1.45
• TPSA: 89.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.37
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 134699639) is 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is Cc1cc(C[C@@H]2CN(Cc3cccc(C(=O)O)c3)C[C@H]2O)n[nH]1.

What is the InChIKey of 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The InChIKey is SEYBPRREYXMYOF-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-5-15(19-18-11)7-14-9-20(10-16(14)21)8-12-3-2-4-13(6-12)17(22)23/h2-6,14,16,21H,7-10H2,1H3,(H,18,19)(H,22,23)/t14-,16-/m1/s1.

What are the key properties of 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?

3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 134699639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).