[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H22FNO3 — CID 2613278

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)NCC1CCCCC1
InChIInChI=1S/C18H22FNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,20,21)/b11-10+
InChIKeyVIEDFGJBFCBQOL-ZHACJKMWSA-N
MW319.38 g/mol
LogP3.08
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2613278) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2613278
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)NCC1CCCCC1
InChIInChI=1S/C18H22FNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,20,21)/b11-10+
InChIKeyVIEDFGJBFCBQOL-ZHACJKMWSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3371751
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2603829
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
N-(cyclohexylmethyl)-3-(2-fluorophenyl)propanamide
CID 95899940
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 78489325

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2613278) is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is VIEDFGJBFCBQOL-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,20,21)/b11-10+.
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 319.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2613278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).