methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate

C16H16N2O5 — CID 167878001

IUPACmethyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(COc2ccc(C3CCC(=O)N3)cc2)n1
InChIInChI=1S/C16H16N2O5/c1-21-16(20)13-8-23-15(18-13)9-22-11-4-2-10(3-5-11)12-6-7-14(19)17-12/h2-5,8,12H,6-7,9H2,1H3,(H,17,19)
InChIKeyHWBNZAJLEQLVLR-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 167878001) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate
PubChem CID167878001
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(COc2ccc(C3CCC(=O)N3)cc2)n1
InChIInChI=1S/C16H16N2O5/c1-21-16(20)13-8-23-15(18-13)9-22-11-4-2-10(3-5-11)12-6-7-14(19)17-12/h2-5,8,12H,6-7,9H2,1H3,(H,17,19)
InChIKeyHWBNZAJLEQLVLR-UHFFFAOYSA-N
XLogP1.99
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate (CID 167878001) is methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(COc2ccc(C3CCC(=O)N3)cc2)n1.
What is the InChIKey of methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HWBNZAJLEQLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-21-16(20)13-8-23-15(18-13)9-22-11-4-2-10(3-5-11)12-6-7-14(19)17-12/h2-5,8,12H,6-7,9H2,1H3,(H,17,19).
What are the key properties of methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 167878001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).