1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H13NO5 — CID 40764063

IUPAC1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13NO5/c19-17(15-9-20-13-7-3-4-8-14(13)22-15)21-10-16-18-11-5-1-2-6-12(11)23-16/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeySWOSZNRCCAQPQZ-OAHLLOKOSA-N
MW311.29 g/mol
LogP2.71
Rot. Bonds3

About 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 40764063) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID40764063
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13NO5/c19-17(15-9-20-13-7-3-4-8-14(13)22-15)21-10-16-18-11-5-1-2-6-12(11)23-16/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeySWOSZNRCCAQPQZ-OAHLLOKOSA-N
XLogP2.71
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55540154
[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
(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861643
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[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 4-(dimethylamino)benzoate
CID 9325069
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 40764063) is 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCc1nc2ccccc2o1)[C@H]1COc2ccccc2O1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is SWOSZNRCCAQPQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13NO5/c19-17(15-9-20-13-7-3-4-8-14(13)22-15)21-10-16-18-11-5-1-2-6-12(11)23-16/h1-8,15H,9-10H2/t15-/m1/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 40764063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).