propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate

C26H35NO2 — CID 102347281

IUPACpropan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCCCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35NO2/c1-19(2)29-25(28)23-11-7-6-10-21(23)18-27-17-9-8-12-24(27)20-13-15-22(16-14-20)26(3,4)5/h6-7,10-11,13-16,19,24H,8-9,12,17-18H2,1-5H3
InChIKeyCWEGQFFTWPSPGV-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.28
Rot. Bonds5

About propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate

propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate (PubChem CID 102347281) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate
PubChem CID102347281
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Namepropan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCCCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35NO2/c1-19(2)29-25(28)23-11-7-6-10-21(23)18-27-17-9-8-12-24(27)20-13-15-22(16-14-20)26(3,4)5/h6-7,10-11,13-16,19,24H,8-9,12,17-18H2,1-5H3
InChIKeyCWEGQFFTWPSPGV-UHFFFAOYSA-N
XLogP6.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate (CID 102347281) is propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate is CC(C)OC(=O)c1ccccc1CN1CCCCC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is CWEGQFFTWPSPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-19(2)29-25(28)23-11-7-6-10-21(23)18-27-17-9-8-12-24(27)20-13-15-22(16-14-20)26(3,4)5/h6-7,10-11,13-16,19,24H,8-9,12,17-18H2,1-5H3.
What are the key properties of propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate?
propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 393.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 102347281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).