[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C20H24N2O4 — CID 7978117

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H24N2O4/c1-15(26-18-9-7-17(13-21)8-10-18)20(24)25-14-19(23)22-12-11-16-5-3-2-4-6-16/h5,7-10,15H,2-4,6,11-12,14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyUUTKBKOXTUJQLF-OAHLLOKOSA-N
MW356.42 g/mol
LogP2.88
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7978117) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7978117
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H24N2O4/c1-15(26-18-9-7-17(13-21)8-10-18)20(24)25-14-19(23)22-12-11-16-5-3-2-4-6-16/h5,7-10,15H,2-4,6,11-12,14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyUUTKBKOXTUJQLF-OAHLLOKOSA-N
XLogP2.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 7503312
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4819958
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 4951754
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984182

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7978117) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is UUTKBKOXTUJQLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15(26-18-9-7-17(13-21)8-10-18)20(24)25-14-19(23)22-12-11-16-5-3-2-4-6-16/h5,7-10,15H,2-4,6,11-12,14H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 356.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7978117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).