tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate

C19H31N3O2 — CID 118297218

IUPACtert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CNC(C3=CC=CCC3)C2)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)21-11-9-16(10-12-21)22-13-17(20-14-22)15-7-5-4-6-8-15/h4-5,7,16-17,20H,6,8-14H2,1-3H3
InChIKeyYRZKRAMSOGLTDJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate (PubChem CID 118297218) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate
PubChem CID118297218
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CNC(C3=CC=CCC3)C2)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)21-11-9-16(10-12-21)22-13-17(20-14-22)15-7-5-4-6-8-15/h4-5,7,16-17,20H,6,8-14H2,1-3H3
InChIKeyYRZKRAMSOGLTDJ-UHFFFAOYSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate (CID 118297218) is tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CNC(C3=CC=CCC3)C2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is YRZKRAMSOGLTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)21-11-9-16(10-12-21)22-13-17(20-14-22)15-7-5-4-6-8-15/h4-5,7,16-17,20H,6,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyclohexa-1,3-dien-1-ylimidazolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118297218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).