[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C15H16N4O3 — CID 99877286

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C15H16N4O3/c20-15(14-10-21-12-3-1-2-4-13(12)22-14)18-7-5-11(9-18)19-8-6-16-17-19/h1-4,6,8,11,14H,5,7,9-10H2/t11-,14-/m0/s1
InChIKeyYOMILKWQWGXUIN-FZMZJTMJSA-N
MW300.32 g/mol
LogP0.89
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877286) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877286
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C15H16N4O3/c20-15(14-10-21-12-3-1-2-4-13(12)22-14)18-7-5-11(9-18)19-8-6-16-17-19/h1-4,6,8,11,14H,5,7,9-10H2/t11-,14-/m0/s1
InChIKeyYOMILKWQWGXUIN-FZMZJTMJSA-N
XLogP0.89
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761462
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978581
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978583
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541069
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877286) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YOMILKWQWGXUIN-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-15(14-10-21-12-3-1-2-4-13(12)22-14)18-7-5-11(9-18)19-8-6-16-17-19/h1-4,6,8,11,14H,5,7,9-10H2/t11-,14-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 300.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).