1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide

C20H19ClN2O5 — CID 91955432

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O5/c1-26-16-6-3-13(21)9-14(16)22-20(25)15-4-7-19(24)23(15)10-12-2-5-17-18(8-12)28-11-27-17/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25)
InChIKeyYUQONHULZZIBNO-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.21
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955432) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID91955432
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O5/c1-26-16-6-3-13(21)9-14(16)22-20(25)15-4-7-19(24)23(15)10-12-2-5-17-18(8-12)28-11-27-17/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25)
InChIKeyYUQONHULZZIBNO-UHFFFAOYSA-N
XLogP3.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
1-benzyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110421891
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113163301

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (CID 91955432) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is COc1ccc(Cl)cc1NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YUQONHULZZIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-26-16-6-3-13(21)9-14(16)22-20(25)15-4-7-19(24)23(15)10-12-2-5-17-18(8-12)28-11-27-17/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).