ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

C14H15NO5 — CID 11644804

IUPACethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c1-2-17-14(16)11-7-10(20-15-11)5-9-3-4-12-13(6-9)19-8-18-12/h3-4,6,10H,2,5,7-8H2,1H3
InChIKeyRCHDWPSZZNBQHT-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.67
Rot. Bonds4

About ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 11644804) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID11644804
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Nameethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c1-2-17-14(16)11-7-10(20-15-11)5-9-3-4-12-13(6-9)19-8-18-12/h3-4,6,10H,2,5,7-8H2,1H3
InChIKeyRCHDWPSZZNBQHT-UHFFFAOYSA-N
XLogP1.67
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 42583907
ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 16767172
ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416613
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 16766950
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 11644804) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is RCHDWPSZZNBQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-17-14(16)11-7-10(20-15-11)5-9-3-4-12-13(6-9)19-8-18-12/h3-4,6,10H,2,5,7-8H2,1H3.
What are the key properties of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 11644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).