6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid

C22H23N3O5 — CID 71114203

IUPAC6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)O)cn4)ccc3o2)CC1
InChIInChI=1S/C22H23N3O5/c1-13(2)29-22(28)25-9-7-14(8-10-25)20-24-18-11-15(4-6-19(18)30-20)17-5-3-16(12-23-17)21(26)27/h3-6,11-14H,7-10H2,1-2H3,(H,26,27)
InChIKeyFNCKQILLLXHDAK-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.31
Rot. Bonds4

About 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid

6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 71114203) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
PubChem CID71114203
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)O)cn4)ccc3o2)CC1
InChIInChI=1S/C22H23N3O5/c1-13(2)29-22(28)25-9-7-14(8-10-25)20-24-18-11-15(4-6-19(18)30-20)17-5-3-16(12-23-17)21(26)27/h3-6,11-14H,7-10H2,1-2H3,(H,26,27)
InChIKeyFNCKQILLLXHDAK-UHFFFAOYSA-N
XLogP4.31
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid (CID 71114203) is 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid is CC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)O)cn4)ccc3o2)CC1.
What is the InChIKey of 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is FNCKQILLLXHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(2)29-22(28)25-9-7-14(8-10-25)20-24-18-11-15(4-6-19(18)30-20)17-5-3-16(12-23-17)21(26)27/h3-6,11-14H,7-10H2,1-2H3,(H,26,27).
What are the key properties of 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid?
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71114203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).