tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate

C21H31N3O5 — CID 170737512

IUPACtert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate
SMILESCN(/C=C\C(=C/C=O)C1CCC(=O)NC1=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(28)24-12-8-16(9-13-24)23(4)11-7-15(10-14-25)17-5-6-18(26)22-19(17)27/h7,10-11,14,16-17H,5-6,8-9,12-13H2,1-4H3,(H,22,26,27)/b11-7-,15-10+
InChIKeyXXEAZSZFKVAFQE-WIDALZHXSA-N
MW405.50 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate (PubChem CID 170737512) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate
PubChem CID170737512
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate
SMILESCN(/C=C\C(=C/C=O)C1CCC(=O)NC1=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(28)24-12-8-16(9-13-24)23(4)11-7-15(10-14-25)17-5-6-18(26)22-19(17)27/h7,10-11,14,16-17H,5-6,8-9,12-13H2,1-4H3,(H,22,26,27)/b11-7-,15-10+
InChIKeyXXEAZSZFKVAFQE-WIDALZHXSA-N
XLogP2.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate (CID 170737512) is tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate is CN(/C=C\C(=C/C=O)C1CCC(=O)NC1=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is XXEAZSZFKVAFQE-WIDALZHXSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-20(28)24-12-8-16(9-13-24)23(4)11-7-15(10-14-25)17-5-6-18(26)22-19(17)27/h7,10-11,14,16-17H,5-6,8-9,12-13H2,1-4H3,(H,22,26,27)/b11-7-,15-10+.
What are the key properties of tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1Z,3E)-3-(2,6-dioxopiperidin-3-yl)-5-oxopenta-1,3-dienyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 170737512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).