ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate

C14H20N2O3 — CID 144744843

IUPACethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(N2CCOCC2)C=C1N
InChIInChI=1S/C14H20N2O3/c1-2-19-14(17)12-5-3-4-11(10-13(12)15)16-6-8-18-9-7-16/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyUBGGEDDUQJGKDQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.94
Rot. Bonds3

About ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate

ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 144744843) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate
PubChem CID144744843
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(N2CCOCC2)C=C1N
InChIInChI=1S/C14H20N2O3/c1-2-19-14(17)12-5-3-4-11(10-13(12)15)16-6-8-18-9-7-16/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyUBGGEDDUQJGKDQ-UHFFFAOYSA-N
XLogP0.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate (CID 144744843) is ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate is CCOC(=O)C1=CCC=C(N2CCOCC2)C=C1N.
What is the InChIKey of ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is UBGGEDDUQJGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-14(17)12-5-3-4-11(10-13(12)15)16-6-8-18-9-7-16/h4-5,10H,2-3,6-9,15H2,1H3.
What are the key properties of ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate?
ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 144744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).