1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C17H22N2O4 — CID 113182243

IUPAC1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)N1CC(C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C17H22N2O4/c1-3-11(2)19-10-12(8-16(19)20)17(21)18-13-4-5-14-15(9-13)23-7-6-22-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H,18,21)
InChIKeyWBTDXRVLXDHZKK-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.04
Rot. Bonds4

About 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182243) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113182243
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)N1CC(C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C17H22N2O4/c1-3-11(2)19-10-12(8-16(19)20)17(21)18-13-4-5-14-15(9-13)23-7-6-22-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H,18,21)
InChIKeyWBTDXRVLXDHZKK-UHFFFAOYSA-N
XLogP2.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373432
(3R)-N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373430
1-butan-2-yl-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182236
1-butan-2-yl-N-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182191
1-butan-2-yl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182204
(3S)-1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 9364754
1-butan-2-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182232
N-(3,4-dimethylphenyl)-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 112826759
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-N-(1,3-benzodioxol-5-yl)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2458183
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
1-butan-2-yl-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182244

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 113182243) is 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CCC(C)N1CC(C(=O)Nc2ccc3c(c2)OCCO3)CC1=O.
What is the InChIKey of 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WBTDXRVLXDHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-11(2)19-10-12(8-16(19)20)17(21)18-13-4-5-14-15(9-13)23-7-6-22-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H,18,21).
What are the key properties of 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).