[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate

C17H27NO3 — CID 55313098

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)NCCC1=CCCCC1
InChIInChI=1S/C17H27NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h7,15H,1-6,8-13H2,(H,18,19)
InChIKeyCCFJLPUVKFVKTN-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.12
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 55313098) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
PubChem CID55313098
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)NCCC1=CCCCC1
InChIInChI=1S/C17H27NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h7,15H,1-6,8-13H2,(H,18,19)
InChIKeyCCFJLPUVKFVKTN-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate (CID 55313098) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is CCFJLPUVKFVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h7,15H,1-6,8-13H2,(H,18,19).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 55313098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).