1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C22H23N3O5 — CID 55864405

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H23N3O5/c1-13(2)23-21(27)14-3-5-16(6-4-14)24-22(28)15-9-20(26)25(11-15)17-7-8-18-19(10-17)30-12-29-18/h3-8,10,13,15H,9,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQXORBLXXMQQVCO-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.55
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 55864405) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID55864405
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H23N3O5/c1-13(2)23-21(27)14-3-5-16(6-4-14)24-22(28)15-9-20(26)25(11-15)17-7-8-18-19(10-17)30-12-29-18/h3-8,10,13,15H,9,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQXORBLXXMQQVCO-UHFFFAOYSA-N
XLogP2.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-carbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46402214
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 55864405) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is QXORBLXXMQQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(2)23-21(27)14-3-5-16(6-4-14)24-22(28)15-9-20(26)25(11-15)17-7-8-18-19(10-17)30-12-29-18/h3-8,10,13,15H,9,11-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55864405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).