(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

C19H19N3O6 — CID 35563220

IUPAC(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1COc2ccccc2O1)[C@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C19H19N3O6/c23-17-8-12(9-22(17)10-13-4-3-7-26-13)18(24)20-21-19(25)16-11-27-14-5-1-2-6-15(14)28-16/h1-7,12,16H,8-11H2,(H,20,24)(H,21,25)/t12-,16-/m0/s1
InChIKeyBPDDSVJRRGJOJJ-LRDDRELGSA-N
MW385.38 g/mol
LogP0.62
Rot. Bonds4

About (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 35563220) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID35563220
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1COc2ccccc2O1)[C@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C19H19N3O6/c23-17-8-12(9-22(17)10-13-4-3-7-26-13)18(24)20-21-19(25)16-11-27-14-5-1-2-6-15(14)28-16/h1-7,12,16H,8-11H2,(H,20,24)(H,21,25)/t12-,16-/m0/s1
InChIKeyBPDDSVJRRGJOJJ-LRDDRELGSA-N
XLogP0.62
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
1-(furan-2-ylmethyl)-5-oxo-N'-[(E)-3-phenylprop-2-enoyl]pyrrolidine-3-carbohydrazide
CID 17232588
N-cyclopentyl-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47100703
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(furan-2-ylmethyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 112793621
(3R)-1-(furan-2-ylmethyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39314628
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
CID 17232788
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
1-(furan-2-ylmethyl)-N'-heptanoyl-5-oxopyrrolidine-3-carbohydrazide
CID 54789420
1-(furan-2-ylmethyl)-5-oxo-N'-(2-phenoxypropanoyl)pyrrolidine-3-carbohydrazide
CID 17232666
1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (CID 35563220) is (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is O=C(NNC(=O)[C@@H]1COc2ccccc2O1)[C@H]1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is BPDDSVJRRGJOJJ-LRDDRELGSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-17-8-12(9-22(17)10-13-4-3-7-26-13)18(24)20-21-19(25)16-11-27-14-5-1-2-6-15(14)28-16/h1-7,12,16H,8-11H2,(H,20,24)(H,21,25)/t12-,16-/m0/s1.
What are the key properties of (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
(3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 385.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 35563220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).