[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H22N2O4 — CID 2997793

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H22N2O4/c1-11-15(12(2)22-18-11)16(20)21-10-14(19)17-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,17,19)
InChIKeyUKRRQCWXOPVCOT-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.45
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2997793) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2997793
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H22N2O4/c1-11-15(12(2)22-18-11)16(20)21-10-14(19)17-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,17,19)
InChIKeyUKRRQCWXOPVCOT-UHFFFAOYSA-N
XLogP2.45
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.45
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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549403
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110849144
N-[2-(cyclohexen-1-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108943052
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53008115
N-[2-(cyclohexen-1-yl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 25163593
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
N-[2-(cyclohexen-1-yl)ethyl]-2-(6-ethyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53008144
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2997793) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is UKRRQCWXOPVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-15(12(2)22-18-11)16(20)21-10-14(19)17-9-8-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,17,19).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.45, 6 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] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2997793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).