4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid

C24H31NO3 — CID 22116078

IUPAC4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(CN2CCCC(COc3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C24H31NO3/c1-24(2,3)21-10-6-18(7-11-21)15-25-14-4-5-19(16-25)17-28-22-12-8-20(9-13-22)23(26)27/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,27)
InChIKeyUANXSKSPGRUAQY-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.97
Rot. Bonds6

About 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid

4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid (PubChem CID 22116078) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
PubChem CID22116078
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(CN2CCCC(COc3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C24H31NO3/c1-24(2,3)21-10-6-18(7-11-21)15-25-14-4-5-19(16-25)17-28-22-12-8-20(9-13-22)23(26)27/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,27)
InChIKeyUANXSKSPGRUAQY-UHFFFAOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid (CID 22116078) is 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid is CC(C)(C)c1ccc(CN2CCCC(COc3ccc(C(=O)O)cc3)C2)cc1.
What is the InChIKey of 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid?
The InChIKey is UANXSKSPGRUAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-24(2,3)21-10-6-18(7-11-21)15-25-14-4-5-19(16-25)17-28-22-12-8-20(9-13-22)23(26)27/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,27).
What are the key properties of 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid?
4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid has a molecular weight of 381.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 22116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).