methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

C17H20N2O6 — CID 42654312

IUPACmethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H20N2O6/c1-10(17(22)23-2)18-16(21)11-7-15(20)19(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,18,21)
InChIKeyPBOIOITWKTWJMS-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (PubChem CID 42654312) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
PubChem CID42654312
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H20N2O6/c1-10(17(22)23-2)18-16(21)11-7-15(20)19(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,18,21)
InChIKeyPBOIOITWKTWJMS-UHFFFAOYSA-N
XLogP0.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 92508290
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4964831
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 55369740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 128940381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (CID 42654312) is methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The InChIKey is PBOIOITWKTWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10(17(22)23-2)18-16(21)11-7-15(20)19(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate has a molecular weight of 348.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 42654312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).