1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C20H17NO7 — CID 7913319

IUPAC1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17NO7/c22-19-7-12(20(23)28-14-2-4-16-18(9-14)27-11-26-16)10-21(19)13-1-3-15-17(8-13)25-6-5-24-15/h1-4,8-9,12H,5-7,10-11H2/t12-/m0/s1
InChIKeyXUHCABZFPXADBD-LBPRGKRZSA-N
MW383.36 g/mol
LogP2.14
Rot. Bonds3

About 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7913319) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7913319
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17NO7/c22-19-7-12(20(23)28-14-2-4-16-18(9-14)27-11-26-16)10-21(19)13-1-3-15-17(8-13)25-6-5-24-15/h1-4,8-9,12H,5-7,10-11H2/t12-/m0/s1
InChIKeyXUHCABZFPXADBD-LBPRGKRZSA-N
XLogP2.14
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 31860794
(3-methylphenyl) (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7741197
(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8921162
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(2,5-dichlorophenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7918211
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7741524
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7698634
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(2-chloro-5-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7984932
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 7913319) is 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XUHCABZFPXADBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17NO7/c22-19-7-12(20(23)28-14-2-4-16-18(9-14)27-11-26-16)10-21(19)13-1-3-15-17(8-13)25-6-5-24-15/h1-4,8-9,12H,5-7,10-11H2/t12-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7913319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).