(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C15H16N2O5 — CID 55540154

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1noc(COC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C15H16N2O5/c1-9(2)14-16-13(22-17-14)8-20-15(18)12-7-19-10-5-3-4-6-11(10)21-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyKVAWRBSHHKVLAK-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.08
Rot. Bonds4

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55540154) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID55540154
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1noc(COC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C15H16N2O5/c1-9(2)14-16-13(22-17-14)8-20-15(18)12-7-19-10-5-3-4-6-11(10)21-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyKVAWRBSHHKVLAK-UHFFFAOYSA-N
XLogP2.08
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42319089
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97137497
N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72899466

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55540154) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)c1noc(COC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is KVAWRBSHHKVLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(2)14-16-13(22-17-14)8-20-15(18)12-7-19-10-5-3-4-6-11(10)21-12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55540154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).