(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N2O6 — CID 9396752

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O6/c1-26-15-4-6-17(27-2)16(9-15)23-11-14(8-20(23)24)21(25)22-10-13-3-5-18-19(7-13)29-12-28-18/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyWSOGQSNWLRIQJP-CQSZACIVSA-N
MW398.42 g/mol
LogP2.10
Rot. Bonds6

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9396752) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9396752
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O6/c1-26-15-4-6-17(27-2)16(9-15)23-11-14(8-20(23)24)21(25)22-10-13-3-5-18-19(7-13)29-12-28-18/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyWSOGQSNWLRIQJP-CQSZACIVSA-N
XLogP2.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26007758
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9396752) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(OC)c(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WSOGQSNWLRIQJP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-15-4-6-17(27-2)16(9-15)23-11-14(8-20(23)24)21(25)22-10-13-3-5-18-19(7-13)29-12-28-18/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9396752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).