[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C21H22FNO6 — CID 8667457

IUPAC[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C21H22FNO6/c1-13(15-4-6-18-19(11-15)28-8-7-27-18)23-20(24)12-29-21(25)10-14-3-5-17(26-2)16(22)9-14/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyXOOOGEOOECDRNR-CYBMUJFWSA-N
MW403.41 g/mol
LogP2.57
Rot. Bonds7

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667457) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667457
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C21H22FNO6/c1-13(15-4-6-18-19(11-15)28-8-7-27-18)23-20(24)12-29-21(25)10-14-3-5-17(26-2)16(22)9-14/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyXOOOGEOOECDRNR-CYBMUJFWSA-N
XLogP2.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667459
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667487
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667619
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456943
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 9458262
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667457) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is XOOOGEOOECDRNR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-13(15-4-6-18-19(11-15)28-8-7-27-18)23-20(24)12-29-21(25)10-14-3-5-17(26-2)16(22)9-14/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 403.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).