2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid

C19H29NO2 — CID 139597728

IUPAC2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
SMILESCC(C)(C)c1ccc(CC(CN2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C19H29NO2/c1-19(2,3)17-9-7-15(8-10-17)13-16(18(21)22)14-20-11-5-4-6-12-20/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,22)
InChIKeyWSLNKVRPZJRJRE-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.71
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid

2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid (PubChem CID 139597728) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
PubChem CID139597728
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
SMILESCC(C)(C)c1ccc(CC(CN2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C19H29NO2/c1-19(2,3)17-9-7-15(8-10-17)13-16(18(21)22)14-20-11-5-4-6-12-20/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,22)
InChIKeyWSLNKVRPZJRJRE-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid (CID 139597728) is 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid is CC(C)(C)c1ccc(CC(CN2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid?
The InChIKey is WSLNKVRPZJRJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-19(2,3)17-9-7-15(8-10-17)13-16(18(21)22)14-20-11-5-4-6-12-20/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,22).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid?
2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid has a molecular weight of 303.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 139597728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).