(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide

C22H20N2O6 — CID 7255637

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H20N2O6/c25-21(6-2-14-1-4-18-19(9-14)30-13-29-18)23-15-10-22(26)24(12-15)16-3-5-17-20(11-16)28-8-7-27-17/h1-6,9,11,15H,7-8,10,12-13H2,(H,23,25)/b6-2-/t15-/m0/s1
InChIKeyZVCCNLVBPVHDSK-ZBBQIYFKSA-N
MW408.41 g/mol
LogP2.12
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide (PubChem CID 7255637) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
PubChem CID7255637
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H20N2O6/c25-21(6-2-14-1-4-18-19(9-14)30-13-29-18)23-15-10-22(26)24(12-15)16-3-5-17-20(11-16)28-8-7-27-17/h1-6,9,11,15H,7-8,10,12-13H2,(H,23,25)/b6-2-/t15-/m0/s1
InChIKeyZVCCNLVBPVHDSK-ZBBQIYFKSA-N
XLogP2.12
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255555
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564030
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
4-chloro-N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]butanamide
CID 7564022
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7564037

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide (CID 7255637) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide is O=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The InChIKey is ZVCCNLVBPVHDSK-ZBBQIYFKSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-21(6-2-14-1-4-18-19(9-14)30-13-29-18)23-15-10-22(26)24(12-15)16-3-5-17-20(11-16)28-8-7-27-17/h1-6,9,11,15H,7-8,10,12-13H2,(H,23,25)/b6-2-/t15-/m0/s1.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide has a molecular weight of 408.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 7255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).