4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C16H17N3O2 — CID 125005600

IUPAC4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cncc(C[C@H]3CCNC3)n2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-3-1-12(2-4-13)15-10-18-9-14(19-15)7-11-5-6-17-8-11/h1-4,9-11,17H,5-8H2,(H,20,21)/t11-/m1/s1
InChIKeyUAKMOKZXLXCHIU-LLVKDONJSA-N
MW283.33 g/mol
LogP1.99
Rot. Bonds4

About 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 125005600) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID125005600
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cncc(C[C@H]3CCNC3)n2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-3-1-12(2-4-13)15-10-18-9-14(19-15)7-11-5-6-17-8-11/h1-4,9-11,17H,5-8H2,(H,20,21)/t11-/m1/s1
InChIKeyUAKMOKZXLXCHIU-LLVKDONJSA-N
XLogP1.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 125005600) is 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is O=C(O)c1ccc(-c2cncc(C[C@H]3CCNC3)n2)cc1.
What is the InChIKey of 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is UAKMOKZXLXCHIU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)13-3-1-12(2-4-13)15-10-18-9-14(19-15)7-11-5-6-17-8-11/h1-4,9-11,17H,5-8H2,(H,20,21)/t11-/m1/s1.
What are the key properties of 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 125005600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).