tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate

C23H32N2O4 — CID 166947699

IUPACtert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-21(27)12-15-25-13-10-17(11-14-25)16-4-6-18(7-5-16)19-8-9-20(26)24-22(19)28/h4-7,17,19H,8-15H2,1-3H3,(H,24,26,28)
InChIKeyUXPQTPDORWJKRD-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate

tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate (PubChem CID 166947699) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
PubChem CID166947699
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-21(27)12-15-25-13-10-17(11-14-25)16-4-6-18(7-5-16)19-8-9-20(26)24-22(19)28/h4-7,17,19H,8-15H2,1-3H3,(H,24,26,28)
InChIKeyUXPQTPDORWJKRD-UHFFFAOYSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate (CID 166947699) is tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC(c2ccc(C3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate?
The InChIKey is UXPQTPDORWJKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-21(27)12-15-25-13-10-17(11-14-25)16-4-6-18(7-5-16)19-8-9-20(26)24-22(19)28/h4-7,17,19H,8-15H2,1-3H3,(H,24,26,28).
What are the key properties of tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate?
tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate has a molecular weight of 400.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 166947699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).