4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid

C16H17N3O2 — CID 95825430

IUPAC4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc([C@H]3CCCNC3)cn2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)12-5-3-11(4-6-12)14-9-19-15(10-18-14)13-2-1-7-17-8-13/h3-6,9-10,13,17H,1-2,7-8H2,(H,20,21)/t13-/m0/s1
InChIKeyXVFIMFPXZMHWCE-ZDUSSCGKSA-N
MW283.33 g/mol
LogP2.31
Rot. Bonds3

About 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid

4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid (PubChem CID 95825430) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
PubChem CID95825430
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc([C@H]3CCCNC3)cn2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)12-5-3-11(4-6-12)14-9-19-15(10-18-14)13-2-1-7-17-8-13/h3-6,9-10,13,17H,1-2,7-8H2,(H,20,21)/t13-/m0/s1
InChIKeyXVFIMFPXZMHWCE-ZDUSSCGKSA-N
XLogP2.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid (CID 95825430) is 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid is O=C(O)c1ccc(-c2cnc([C@H]3CCCNC3)cn2)cc1.
What is the InChIKey of 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is XVFIMFPXZMHWCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)12-5-3-11(4-6-12)14-9-19-15(10-18-14)13-2-1-7-17-8-13/h3-6,9-10,13,17H,1-2,7-8H2,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid?
4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 95825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).