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

C20H27N3O4 — CID 7858734

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H27N3O4/c1-13-4-3-5-14(2)23(13)21-20(25)15-10-19(24)22(12-15)16-6-7-17-18(11-16)27-9-8-26-17/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3,(H,21,25)/t13-,14-,15+/m0/s1
InChIKeyBCEIBUPUOBKLNJ-SOUVJXGZSA-N
MW373.45 g/mol
LogP2.10
Rot. Bonds3

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

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7858734) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7858734
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H27N3O4/c1-13-4-3-5-14(2)23(13)21-20(25)15-10-19(24)22(12-15)16-6-7-17-18(11-16)27-9-8-26-17/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3,(H,21,25)/t13-,14-,15+/m0/s1
InChIKeyBCEIBUPUOBKLNJ-SOUVJXGZSA-N
XLogP2.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51876272
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 60615197
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119387074
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide (CID 7858734) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide is C[C@H]1CCC[C@H](C)N1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BCEIBUPUOBKLNJ-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-4-3-5-14(2)23(13)21-20(25)15-10-19(24)22(12-15)16-6-7-17-18(11-16)27-9-8-26-17/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3,(H,21,25)/t13-,14-,15+/m0/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7858734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).