4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

C21H26N2O3 — CID 72926862

IUPAC4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCC(C)(C)n1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)23-12-10-18(14-23)19(24)22-11-4-5-17(13-22)15-6-8-16(9-7-15)20(25)26/h6-10,12,14,17H,4-5,11,13H2,1-3H3,(H,25,26)
InChIKeyORJFWLGRJIMWKW-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.96
Rot. Bonds3

About 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72926862) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72926862
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCC(C)(C)n1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)23-12-10-18(14-23)19(24)22-11-4-5-17(13-22)15-6-8-16(9-7-15)20(25)26/h6-10,12,14,17H,4-5,11,13H2,1-3H3,(H,25,26)
InChIKeyORJFWLGRJIMWKW-UHFFFAOYSA-N
XLogP3.96
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid (CID 72926862) is 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid is CC(C)(C)n1ccc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c1.
What is the InChIKey of 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is ORJFWLGRJIMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)23-12-10-18(14-23)19(24)22-11-4-5-17(13-22)15-6-8-16(9-7-15)20(25)26/h6-10,12,14,17H,4-5,11,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72926862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).