ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

C23H26N2O5 — CID 9445248

IUPACethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O5/c1-2-28-23(27)17-6-3-4-7-18(17)24-22(26)15-25-11-5-8-19(25)16-9-10-20-21(14-16)30-13-12-29-20/h3-4,6-7,9-10,14,19H,2,5,8,11-13,15H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyOKPIYYIFIQHHCY-IBGZPJMESA-N
MW410.47 g/mol
LogP3.41
Rot. Bonds6

About ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 9445248) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID9445248
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O5/c1-2-28-23(27)17-6-3-4-7-18(17)24-22(26)15-25-11-5-8-19(25)16-9-10-20-21(14-16)30-13-12-29-20/h3-4,6-7,9-10,14,19H,2,5,8,11-13,15H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyOKPIYYIFIQHHCY-IBGZPJMESA-N
XLogP3.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
N-(2-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434897
ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 42927144
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
N-(2,5-diethoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46672514
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 41254100
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 51172206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (CID 9445248) is ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is OKPIYYIFIQHHCY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-28-23(27)17-6-3-4-7-18(17)24-22(26)15-25-11-5-8-19(25)16-9-10-20-21(14-16)30-13-12-29-20/h3-4,6-7,9-10,14,19H,2,5,8,11-13,15H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 410.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9445248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).