methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate

C12H12N2O3 — CID 170501070

IUPACmethyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2oc(N)nc2c1
InChIInChI=1S/C12H12N2O3/c1-16-11(15)4-2-3-8-5-6-10-9(7-8)14-12(13)17-10/h2-3,5-7H,4H2,1H3,(H2,13,14)
InChIKeyOYCPJSYQHAUQMN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate

methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate (PubChem CID 170501070) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
PubChem CID170501070
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2oc(N)nc2c1
InChIInChI=1S/C12H12N2O3/c1-16-11(15)4-2-3-8-5-6-10-9(7-8)14-12(13)17-10/h2-3,5-7H,4H2,1H3,(H2,13,14)
InChIKeyOYCPJSYQHAUQMN-UHFFFAOYSA-N
XLogP1.99
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate?
The IUPAC name of methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate (CID 170501070) is methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate?
The canonical SMILES for methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate is COC(=O)CC=Cc1ccc2oc(N)nc2c1.
What is the InChIKey of methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate?
The InChIKey is OYCPJSYQHAUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-16-11(15)4-2-3-8-5-6-10-9(7-8)14-12(13)17-10/h2-3,5-7H,4H2,1H3,(H2,13,14).
What are the key properties of methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate?
methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate has a molecular weight of 232.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate is sourced from PubChem (CID 170501070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).