[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C23H24FNO5 — CID 16526248

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24FNO5/c1-15(16-7-8-19-20(11-16)30-14-29-19)25-21(26)13-28-22(27)23(9-2-3-10-23)17-5-4-6-18(24)12-17/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H,25,26)
InChIKeyRTLHBQFVTHQAER-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.79
Rot. Bonds6

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 16526248) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID16526248
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24FNO5/c1-15(16-7-8-19-20(11-16)30-14-29-19)25-21(26)13-28-22(27)23(9-2-3-10-23)17-5-4-6-18(24)12-17/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H,25,26)
InChIKeyRTLHBQFVTHQAER-UHFFFAOYSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7824908
[2-oxo-2-(1-phenylethylamino)ethyl] 1-phenylcyclopentane-1-carboxylate
CID 18075665
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455392
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 18275489
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
CID 18143447
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 16526248) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is CC(NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is RTLHBQFVTHQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-15(16-7-8-19-20(11-16)30-14-29-19)25-21(26)13-28-22(27)23(9-2-3-10-23)17-5-4-6-18(24)12-17/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3,(H,25,26).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16526248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).