(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N2O5 — CID 7986706

IUPAC(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)NC[C@H]2COc3ccccc3O2)CC1=O
InChIInChI=1S/C21H22N2O5/c1-26-17-7-3-2-6-16(17)23-12-14(10-20(23)24)21(25)22-11-15-13-27-18-8-4-5-9-19(18)28-15/h2-9,14-15H,10-13H2,1H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyWZWLJAGVGDXTAO-GJZGRUSLSA-N
MW382.42 g/mol
LogP2.00
Rot. Bonds5

About (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7986706) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID7986706
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)NC[C@H]2COc3ccccc3O2)CC1=O
InChIInChI=1S/C21H22N2O5/c1-26-17-7-3-2-6-16(17)23-12-14(10-20(23)24)21(25)22-11-15-13-27-18-8-4-5-9-19(18)28-15/h2-9,14-15H,10-13H2,1H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyWZWLJAGVGDXTAO-GJZGRUSLSA-N
XLogP2.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29139321
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24624374
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55576308
N-[[1-(dimethylamino)cyclohexyl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42904637
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(3S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 125135627
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51154778
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100905805
4-[[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542267
1-(2-methoxyphenyl)-5-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 24624650
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(3R)-1-(2-methoxyphenyl)-N-[2-(3-methylbut-2-enoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97161779

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 7986706) is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)NC[C@H]2COc3ccccc3O2)CC1=O.
What is the InChIKey of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WZWLJAGVGDXTAO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-26-17-7-3-2-6-16(17)23-12-14(10-20(23)24)21(25)22-11-15-13-27-18-8-4-5-9-19(18)28-15/h2-9,14-15H,10-13H2,1H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7986706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).