2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C26H31FN2O4 — CID 122444361

IUPAC2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)(C)C)C4)nc3c2)cc1F
InChIInChI=1S/C26H31FN2O4/c1-15(2)32-21-8-6-16(12-19(21)27)17-7-9-22-20(13-17)28-24(33-22)18-10-11-29(25(30)31)23(14-18)26(3,4)5/h6-9,12-13,15,18,23H,10-11,14H2,1-5H3,(H,30,31)
InChIKeyJJTABUBWPYYDOA-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.69
Rot. Bonds4

About 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 122444361) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID122444361
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)(C)C)C4)nc3c2)cc1F
InChIInChI=1S/C26H31FN2O4/c1-15(2)32-21-8-6-16(12-19(21)27)17-7-9-22-20(13-17)28-24(33-22)18-10-11-29(25(30)31)23(14-18)26(3,4)5/h6-9,12-13,15,18,23H,10-11,14H2,1-5H3,(H,30,31)
InChIKeyJJTABUBWPYYDOA-UHFFFAOYSA-N
XLogP6.69
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 122444361) is 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is CC(C)Oc1ccc(-c2ccc3oc(C4CCN(C(=O)O)C(C(C)(C)C)C4)nc3c2)cc1F.
What is the InChIKey of 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is JJTABUBWPYYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-15(2)32-21-8-6-16(12-19(21)27)17-7-9-22-20(13-17)28-24(33-22)18-10-11-29(25(30)31)23(14-18)26(3,4)5/h6-9,12-13,15,18,23H,10-11,14H2,1-5H3,(H,30,31).
What are the key properties of 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 454.54 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122444361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).