methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate

C23H27N2O5+ — CID 9444034

IUPACmethyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H26N2O5/c1-15-5-6-17(23(27)28-2)12-18(15)24-22(26)14-25-9-3-4-19(25)16-7-8-20-21(13-16)30-11-10-29-20/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3,(H,24,26)/p+1/t19-/m1/s1
InChIKeyQTFZOZTYXNBGTB-LJQANCHMSA-O
MW411.48 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 9444034) has the molecular formula C23H27N2O5+ and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID9444034
Molecular FormulaC23H27N2O5+
Molecular Weight411.48 g/mol
Exact Mass411.19
IUPAC Namemethyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H26N2O5/c1-15-5-6-17(23(27)28-2)12-18(15)24-22(26)14-25-9-3-4-19(25)16-7-8-20-21(13-16)30-11-10-29-20/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3,(H,24,26)/p+1/t19-/m1/s1
InChIKeyQTFZOZTYXNBGTB-LJQANCHMSA-O
XLogP1.91
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9434736
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434844
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate (CID 9444034) is methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is QTFZOZTYXNBGTB-LJQANCHMSA-O. The full InChI is InChI=1S/C23H26N2O5/c1-15-5-6-17(23(27)28-2)12-18(15)24-22(26)14-25-9-3-4-19(25)16-7-8-20-21(13-16)30-11-10-29-20/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3,(H,24,26)/p+1/t19-/m1/s1.
What are the key properties of methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9444034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).