tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate

C22H32N2O4 — CID 66747179

IUPACtert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C22H32N2O4/c1-22(2,3)28-21(25)24-12-10-18(11-13-24)23(4)20(17-8-6-5-7-9-17)19-16-26-14-15-27-19/h5-6,8,14-16,18,20H,7,9-13H2,1-4H3
InChIKeyQIXPUKOHNIZJQJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate (PubChem CID 66747179) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate
PubChem CID66747179
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C22H32N2O4/c1-22(2,3)28-21(25)24-12-10-18(11-13-24)23(4)20(17-8-6-5-7-9-17)19-16-26-14-15-27-19/h5-6,8,14-16,18,20H,7,9-13H2,1-4H3
InChIKeyQIXPUKOHNIZJQJ-UHFFFAOYSA-N
XLogP4.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate (CID 66747179) is tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate is CN(C1CCN(C(=O)OC(C)(C)C)CC1)C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is QIXPUKOHNIZJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-22(2,3)28-21(25)24-12-10-18(11-13-24)23(4)20(17-8-6-5-7-9-17)19-16-26-14-15-27-19/h5-6,8,14-16,18,20H,7,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66747179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).