tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate

C29H41NO2 — CID 90901836

IUPACtert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCCc1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C29H41NO2/c1-7-23-14-11-15-26(19-23)29(6)16-17-30(20-22(29)2)21-25(27(31)32-28(3,4)5)18-24-12-9-8-10-13-24/h8-15,19,22,25H,7,16-18,20-21H2,1-6H3
InChIKeyAEICLEUSGVDWRT-UHFFFAOYSA-N
MW435.65 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate

tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (PubChem CID 90901836) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
PubChem CID90901836
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Nametert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
SMILESCCc1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C29H41NO2/c1-7-23-14-11-15-26(19-23)29(6)16-17-30(20-22(29)2)21-25(27(31)32-28(3,4)5)18-24-12-9-8-10-13-24/h8-15,19,22,25H,7,16-18,20-21H2,1-6H3
InChIKeyAEICLEUSGVDWRT-UHFFFAOYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate (CID 90901836) is tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is CCc1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC(C)(C)C)CC2C)c1.
What is the InChIKey of tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
The InChIKey is AEICLEUSGVDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-7-23-14-11-15-26(19-23)29(6)16-17-30(20-22(29)2)21-25(27(31)32-28(3,4)5)18-24-12-9-8-10-13-24/h8-15,19,22,25H,7,16-18,20-21H2,1-6H3.
What are the key properties of tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate?
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate has a molecular weight of 435.65 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate is sourced from PubChem (CID 90901836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).