[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C24H28FNO5 — CID 16526240

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1OC
InChIInChI=1S/C24H28FNO5/c1-29-20-9-8-17(14-21(20)30-2)10-13-26-22(27)16-31-23(28)24(11-3-4-12-24)18-6-5-7-19(25)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,26,27)
InChIKeyXWUMYVNJSYXYES-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.56
Rot. Bonds9

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 16526240) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID16526240
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1OC
InChIInChI=1S/C24H28FNO5/c1-29-20-9-8-17(14-21(20)30-2)10-13-26-22(27)16-31-23(28)24(11-3-4-12-24)18-6-5-7-19(25)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,26,27)
InChIKeyXWUMYVNJSYXYES-UHFFFAOYSA-N
XLogP3.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455330
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
N-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 26364802
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7824908
dimethyl 5-[[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 16526186
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864271
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811663
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 18275489

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 16526240) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is COc1ccc(CCNC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is XWUMYVNJSYXYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-29-20-9-8-17(14-21(20)30-2)10-13-26-22(27)16-31-23(28)24(11-3-4-12-24)18-6-5-7-19(25)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,26,27).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16526240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).