(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide

C20H21N3O6 — CID 98515734

IUPAC(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)C(=O)N1
InChIInChI=1S/C20H21N3O6/c24-17-9-14(19(26)21-17)23(12-1-2-12)20(27)11-7-18(25)22(10-11)13-3-4-15-16(8-13)29-6-5-28-15/h3-4,8,11-12,14H,1-2,5-7,9-10H2,(H,21,24,26)/t11-,14+/m1/s1
InChIKeyHQMIHZKYMMWBIB-RISCZKNCSA-N
MW399.40 g/mol
LogP0.22
Rot. Bonds4

About (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 98515734) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID98515734
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)C(=O)N1
InChIInChI=1S/C20H21N3O6/c24-17-9-14(19(26)21-17)23(12-1-2-12)20(27)11-7-18(25)22(10-11)13-3-4-15-16(8-13)29-6-5-28-15/h3-4,8,11-12,14H,1-2,5-7,9-10H2,(H,21,24,26)/t11-,14+/m1/s1
InChIKeyHQMIHZKYMMWBIB-RISCZKNCSA-N
XLogP0.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
N-(cyclohexylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46548801
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119387074
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 60622444
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(pyrrolidin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 119511168
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 98515734) is (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)C(=O)N1.
What is the InChIKey of (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HQMIHZKYMMWBIB-RISCZKNCSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-17-9-14(19(26)21-17)23(12-1-2-12)20(27)11-7-18(25)22(10-11)13-3-4-15-16(8-13)29-6-5-28-15/h3-4,8,11-12,14H,1-2,5-7,9-10H2,(H,21,24,26)/t11-,14+/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 98515734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).