1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C20H17N3O4 — CID 55596198

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H17N3O4/c21-8-7-13-1-3-15(4-2-13)22-20(25)14-9-19(24)23(11-14)16-5-6-17-18(10-16)27-12-26-17/h1-6,10,14H,7,9,11-12H2,(H,22,25)
InChIKeyCBYLCXXMDZAARL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.47
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55596198) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55596198
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H17N3O4/c21-8-7-13-1-3-15(4-2-13)22-20(25)14-9-19(24)23(11-14)16-5-6-17-18(10-16)27-12-26-17/h1-6,10,14H,7,9,11-12H2,(H,22,25)
InChIKeyCBYLCXXMDZAARL-UHFFFAOYSA-N
XLogP2.47
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9260437
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791309
1-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-carbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46402214
1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide
CID 47092000
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55596198) is 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is N#CCc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CBYLCXXMDZAARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-8-7-13-1-3-15(4-2-13)22-20(25)14-9-19(24)23(11-14)16-5-6-17-18(10-16)27-12-26-17/h1-6,10,14H,7,9,11-12H2,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 2.47, 4 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-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55596198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).