[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C18H22FNO3 — CID 6212500

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCCCC1
InChIInChI=1S/C18H22FNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+
InChIKeyBTOXTLAQCNUHNH-FMIVXFBMSA-N
MW319.38 g/mol
LogP3.22
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6212500) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6212500
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCCCC1
InChIInChI=1S/C18H22FNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+
InChIKeyBTOXTLAQCNUHNH-FMIVXFBMSA-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-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2097084
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2376847
[2-(methylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413375
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2415397
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549255
[2-(benzylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2348156
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2417155
[2-(methylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425220
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6212500) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is BTOXTLAQCNUHNH-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-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-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6212500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).