1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19NO5 — CID 7741524

IUPAC1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc4c(c3)OCO4)CC2=O)c1C
InChIInChI=1S/C20H19NO5/c1-12-4-3-5-16(13(12)2)21-10-14(8-19(21)22)20(23)26-15-6-7-17-18(9-15)25-11-24-17/h3-7,9,14H,8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyXFZUNTVZFUKKNW-CQSZACIVSA-N
MW353.37 g/mol
LogP2.99
Rot. Bonds3

About 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7741524) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7741524
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc4c(c3)OCO4)CC2=O)c1C
InChIInChI=1S/C20H19NO5/c1-12-4-3-5-16(13(12)2)21-10-14(8-19(21)22)20(23)26-15-6-7-17-18(9-15)25-11-24-17/h3-7,9,14H,8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyXFZUNTVZFUKKNW-CQSZACIVSA-N
XLogP2.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7913336
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997229
(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30251982
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(1,3,5-trimethylpyrazol-4-yl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 91643347
(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
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7741524) is 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)Oc3ccc4c(c3)OCO4)CC2=O)c1C.
What is the InChIKey of 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XFZUNTVZFUKKNW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-4-3-5-16(13(12)2)21-10-14(8-19(21)22)20(23)26-15-6-7-17-18(9-15)25-11-24-17/h3-7,9,14H,8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7741524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).