tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate

C17H25NO3 — CID 142470216

IUPACtert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1/C=C/C1=CCCC=C1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-12-20-13-15(18)10-9-14-7-5-4-6-8-14/h5,7-10,15H,4,6,11-13H2,1-3H3/b10-9+
InChIKeyGXLIXDPVXSPDSP-MDZDMXLPSA-N
MW291.39 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate

tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate (PubChem CID 142470216) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate
PubChem CID142470216
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1/C=C/C1=CCCC=C1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-12-20-13-15(18)10-9-14-7-5-4-6-8-14/h5,7-10,15H,4,6,11-13H2,1-3H3/b10-9+
InChIKeyGXLIXDPVXSPDSP-MDZDMXLPSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate (CID 142470216) is tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1/C=C/C1=CCCC=C1.
What is the InChIKey of tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate?
The InChIKey is GXLIXDPVXSPDSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-12-20-13-15(18)10-9-14-7-5-4-6-8-14/h5,7-10,15H,4,6,11-13H2,1-3H3/b10-9+.
What are the key properties of tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate?
tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate is sourced from PubChem (CID 142470216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).