N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide

C22H24N2O6 — CID 40898099

IUPACN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H24N2O6/c1-2-27-17-4-6-18(7-5-17)28-13-21(25)23-11-15-9-22(26)24(12-15)16-3-8-19-20(10-16)30-14-29-19/h3-8,10,15H,2,9,11-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVOGAETUIJHSBMB-HNNXBMFYSA-N
MW412.44 g/mol
LogP2.36
Rot. Bonds8

About N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide

N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide (PubChem CID 40898099) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
PubChem CID40898099
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H24N2O6/c1-2-27-17-4-6-18(7-5-17)28-13-21(25)23-11-15-9-22(26)24(12-15)16-3-8-19-20(10-16)30-14-29-19/h3-8,10,15H,2,9,11-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVOGAETUIJHSBMB-HNNXBMFYSA-N
XLogP2.36
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
2-(4-ethoxyphenoxy)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16918426
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 16918577
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16919234
2-ethoxy-N-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40876961
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 40898069
2-(4-methoxyphenoxy)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919033
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide?
The IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide (CID 40898099) is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide.
What is the SMILES notation for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide?
The canonical SMILES for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide is CCOc1ccc(OCC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide?
The InChIKey is VOGAETUIJHSBMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-2-27-17-4-6-18(7-5-17)28-13-21(25)23-11-15-9-22(26)24(12-15)16-3-8-19-20(10-16)30-14-29-19/h3-8,10,15H,2,9,11-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide?
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide has a molecular weight of 412.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide is sourced from PubChem (CID 40898099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).