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

C17H20FNO3 — CID 2586495

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H20FNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20)
InChIKeyGKRPUQSCKFHFII-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.99
Rot. Bonds6

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2586495) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID2586495
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H20FNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20)
InChIKeyGKRPUQSCKFHFII-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-1H-pyridine-3-carboxylate
CID 2507310
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638592
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3885372
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785139
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109014793
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612688
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604104

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate (CID 2586495) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate is O=C(COC(=O)c1ccccc1F)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is GKRPUQSCKFHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 305.35 g/mol, XLogP of 2.99, 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] 2-fluorobenzoate is sourced from PubChem (CID 2586495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).