3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid

C21H25N3O4 — CID 175660609

IUPAC3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-7-14(8-10-24)17-12-22-13-18(23-17)15-5-4-6-16(11-15)19(25)26/h4-6,11-14H,7-10H2,1-3H3,(H,25,26)
InChIKeyVNPZFGOWRYJZEZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.96
Rot. Bonds3

About 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid

3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid (PubChem CID 175660609) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
PubChem CID175660609
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-7-14(8-10-24)17-12-22-13-18(23-17)15-5-4-6-16(11-15)19(25)26/h4-6,11-14H,7-10H2,1-3H3,(H,25,26)
InChIKeyVNPZFGOWRYJZEZ-UHFFFAOYSA-N
XLogP3.96
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid (CID 175660609) is 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2cncc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is VNPZFGOWRYJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(27)24-9-7-14(8-10-24)17-12-22-13-18(23-17)15-5-4-6-16(11-15)19(25)26/h4-6,11-14H,7-10H2,1-3H3,(H,25,26).
What are the key properties of 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid?
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 175660609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).