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

C18H22FNO3 — CID 2364074

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(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)/b11-10+
InChIKeyYUXOVWXFXADYDJ-ZHACJKMWSA-N
MW319.38 g/mol
LogP3.22
Rot. Bonds5

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

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2364074) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2364074
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(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)/b11-10+
InChIKeyYUXOVWXFXADYDJ-ZHACJKMWSA-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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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2364074) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is YUXOVWXFXADYDJ-ZHACJKMWSA-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)/b11-10+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-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] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2364074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).