[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate

C18H22FNO3 — CID 4157005

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(F)c1)NC1CCCCCC1
InChIInChI=1S/C18H22FNO3/c19-15-7-5-6-14(12-15)10-11-18(22)23-13-17(21)20-16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9,13H2,(H,20,21)
InChIKeyYUXOVWXFXADYDJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.22
Rot. Bonds5

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

[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 4157005) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
PubChem CID4157005
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(F)c1)NC1CCCCCC1
InChIInChI=1S/C18H22FNO3/c19-15-7-5-6-14(12-15)10-11-18(22)23-13-17(21)20-16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9,13H2,(H,20,21)
InChIKeyYUXOVWXFXADYDJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.22
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-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (CID 4157005) is [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1cccc(F)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is YUXOVWXFXADYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-15-7-5-6-14(12-15)10-11-18(22)23-13-17(21)20-16-8-3-1-2-4-9-16/h5-7,10-12,16H,1-4,8-9,13H2,(H,20,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 319.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4157005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).