(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C18H20N2O6 — CID 119372035

IUPAC(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H20N2O6/c21-16-12(17(22)20-6-1-2-13(20)18(23)24)5-7-19(16)11-3-4-14-15(10-11)26-9-8-25-14/h3-4,10,12-13H,1-2,5-9H2,(H,23,24)/t12?,13-/m1/s1
InChIKeyLKGGJEQCIGTSFT-ZGTCLIOFSA-N
MW360.37 g/mol
LogP0.89
Rot. Bonds3

About (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119372035) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119372035
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H20N2O6/c21-16-12(17(22)20-6-1-2-13(20)18(23)24)5-7-19(16)11-3-4-14-15(10-11)26-9-8-25-14/h3-4,10,12-13H,1-2,5-9H2,(H,23,24)/t12?,13-/m1/s1
InChIKeyLKGGJEQCIGTSFT-ZGTCLIOFSA-N
XLogP0.89
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.89
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)-1-[(3R)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701725
(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701726
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125150923

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119372035) is (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LKGGJEQCIGTSFT-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-16-12(17(22)20-6-1-2-13(20)18(23)24)5-7-19(16)11-3-4-14-15(10-11)26-9-8-25-14/h3-4,10,12-13H,1-2,5-9H2,(H,23,24)/t12?,13-/m1/s1.
What are the key properties of (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119372035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).