(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide

C22H24N2O4 — CID 2091453

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-8-14(2)21(15(3)9-13)23-22(26)16-10-20(25)24(12-16)17-4-5-18-19(11-17)28-7-6-27-18/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyIOWHBCYRWPDEMQ-MRXNPFEDSA-N
MW380.44 g/mol
LogP3.37
Rot. Bonds3

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide (PubChem CID 2091453) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
PubChem CID2091453
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-8-14(2)21(15(3)9-13)23-22(26)16-10-20(25)24(12-16)17-4-5-18-19(11-17)28-7-6-27-18/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyIOWHBCYRWPDEMQ-MRXNPFEDSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22107880
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41077095
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 18106758
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51553370
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide (CID 2091453) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide is Cc1cc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IOWHBCYRWPDEMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13-8-14(2)21(15(3)9-13)23-22(26)16-10-20(25)24(12-16)17-4-5-18-19(11-17)28-7-6-27-18/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 2091453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).