N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

C21H22N2O5 — CID 2943164

IUPACN-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H22N2O5/c1-13(2)28-17-6-4-16(5-7-17)23-11-14(9-20(23)24)21(25)22-15-3-8-18-19(10-15)27-12-26-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,22,25)
InChIKeyZDXVVRBYMJGIET-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 2943164) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
PubChem CID2943164
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H22N2O5/c1-13(2)28-17-6-4-16(5-7-17)23-11-14(9-20(23)24)21(25)22-15-3-8-18-19(10-15)27-12-26-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,22,25)
InChIKeyZDXVVRBYMJGIET-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 2943164) is N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZDXVVRBYMJGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(2)28-17-6-4-16(5-7-17)23-11-14(9-20(23)24)21(25)22-15-3-8-18-19(10-15)27-12-26-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 2943164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).