ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate

C12H13NO4 — CID 23064923

IUPACethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate
SMILESCCOC(=O)OC1=NOC(c2ccccc2)C1
InChIInChI=1S/C12H13NO4/c1-2-15-12(14)16-11-8-10(17-13-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyDDALLBJLCYLQQN-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.63
Rot. Bonds2

About ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate

ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate (PubChem CID 23064923) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate
PubChem CID23064923
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate
SMILESCCOC(=O)OC1=NOC(c2ccccc2)C1
InChIInChI=1S/C12H13NO4/c1-2-15-12(14)16-11-8-10(17-13-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyDDALLBJLCYLQQN-UHFFFAOYSA-N
XLogP2.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate?
The IUPAC name of ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate (CID 23064923) is ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate.
What is the SMILES notation for ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate?
The canonical SMILES for ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate is CCOC(=O)OC1=NOC(c2ccccc2)C1.
What is the InChIKey of ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate?
The InChIKey is DDALLBJLCYLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-15-12(14)16-11-8-10(17-13-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate?
ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate has a molecular weight of 235.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate is sourced from PubChem (CID 23064923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).