2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid

C18H22N2O6 — CID 120580781

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H22N2O6/c1-11(2)20(10-16(21)22)18(24)13-5-6-19(17(13)23)12-3-4-14-15(9-12)26-8-7-25-14/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyUNFSEFYYNGOXQN-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.13
Rot. Bonds5

About 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 120580781) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID120580781
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H22N2O6/c1-11(2)20(10-16(21)22)18(24)13-5-6-19(17(13)23)12-3-4-14-15(9-12)26-8-7-25-14/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyUNFSEFYYNGOXQN-UHFFFAOYSA-N
XLogP1.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120615547
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193122
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119666731
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346411
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716
1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 86946017

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid (CID 120580781) is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is UNFSEFYYNGOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-11(2)20(10-16(21)22)18(24)13-5-6-19(17(13)23)12-3-4-14-15(9-12)26-8-7-25-14/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).