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

C23H34N2O4 — CID 123538796

IUPACtert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C23H34N2O4/c1-23(2,3)29-22(26)25-12-10-19(11-13-25)24(4)20(21-17-27-14-15-28-21)16-18-8-6-5-7-9-18/h5-6,8,14-15,17,19-20H,7,9-13,16H2,1-4H3
InChIKeyNNPIMQHKPFLEJI-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.71
Rot. Bonds5

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

tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate (PubChem CID 123538796) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate
PubChem CID123538796
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C23H34N2O4/c1-23(2,3)29-22(26)25-12-10-19(11-13-25)24(4)20(21-17-27-14-15-28-21)16-18-8-6-5-7-9-18/h5-6,8,14-15,17,19-20H,7,9-13,16H2,1-4H3
InChIKeyNNPIMQHKPFLEJI-UHFFFAOYSA-N
XLogP4.71
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate
CID 134982648
Tert-butyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidine-1-carboxylate
CID 66747179
tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate
CID 91486440
4-[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid
CID 118467164
Tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate
CID 141183657
Cyclohexa-1,3-dien-1-ylmethyl 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 144382492
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane
CID 145323999
tert-butyl (2R,3R,6R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate
CID 11703296
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate
CID 145324000
Tert-butyl 7-undec-10-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969470
Tert-butyl 7-dec-9-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969487
Tert-butyl 7-non-8-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate (CID 123538796) is tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate is CN(C1CCN(C(=O)OC(C)(C)C)CC1)C(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is NNPIMQHKPFLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-23(2,3)29-22(26)25-12-10-19(11-13-25)24(4)20(21-17-27-14-15-28-21)16-18-8-6-5-7-9-18/h5-6,8,14-15,17,19-20H,7,9-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123538796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).