(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C23H25ClN2O4 — CID 41136530

IUPAC(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H25ClN2O4/c1-3-14-5-7-18(24)17(4-2)22(14)25-23(28)15-11-21(27)26(13-15)16-6-8-19-20(12-16)30-10-9-29-19/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyMBAFLCTYZDEBFK-OAHLLOKOSA-N
MW428.92 g/mol
LogP4.23
Rot. Bonds5

About (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41136530) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID41136530
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H25ClN2O4/c1-3-14-5-7-18(24)17(4-2)22(14)25-23(28)15-11-21(27)26(13-15)16-6-8-19-20(12-16)30-10-9-29-19/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyMBAFLCTYZDEBFK-OAHLLOKOSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 24525289
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
(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-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7718778
(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2559067

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 41136530) is (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MBAFLCTYZDEBFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-3-14-5-7-18(24)17(4-2)22(14)25-23(28)15-11-21(27)26(13-15)16-6-8-19-20(12-16)30-10-9-29-19/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,25,28)/t15-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41136530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).