methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate

C13H15NO3 — CID 5260635

IUPACmethyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate
SMILESCCCc1nc2cc(CC(=O)OC)ccc2o1
InChIInChI=1S/C13H15NO3/c1-3-4-12-14-10-7-9(8-13(15)16-2)5-6-11(10)17-12/h5-7H,3-4,8H2,1-2H3
InChIKeyHLPPBLJHJLURFT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate

methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate (PubChem CID 5260635) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate
PubChem CID5260635
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate
SMILESCCCc1nc2cc(CC(=O)OC)ccc2o1
InChIInChI=1S/C13H15NO3/c1-3-4-12-14-10-7-9(8-13(15)16-2)5-6-11(10)17-12/h5-7H,3-4,8H2,1-2H3
InChIKeyHLPPBLJHJLURFT-UHFFFAOYSA-N
XLogP2.50
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate (CID 5260635) is methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate is CCCc1nc2cc(CC(=O)OC)ccc2o1.
What is the InChIKey of methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate?
The InChIKey is HLPPBLJHJLURFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-12-14-10-7-9(8-13(15)16-2)5-6-11(10)17-12/h5-7H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate?
methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate has a molecular weight of 233.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate is sourced from PubChem (CID 5260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).