3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate

C12H13NO4 — CID 116863070

IUPAC3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCCCO)ccc2o1
InChIInChI=1S/C12H13NO4/c1-8-13-10-7-9(3-4-11(10)17-8)12(15)16-6-2-5-14/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOZRGUQHEKORKGA-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.68
Rot. Bonds4

About 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate

3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate (PubChem CID 116863070) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
PubChem CID116863070
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCCCO)ccc2o1
InChIInChI=1S/C12H13NO4/c1-8-13-10-7-9(3-4-11(10)17-8)12(15)16-6-2-5-14/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOZRGUQHEKORKGA-UHFFFAOYSA-N
XLogP1.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
ethyl 2-bromo-1,3-benzoxazole-5-carboxylate
CID 131612632
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
(3-aminophenyl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 116917263
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxy-N-methyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115163065
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate (CID 116863070) is 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate is Cc1nc2cc(C(=O)OCCCO)ccc2o1.
What is the InChIKey of 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is OZRGUQHEKORKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-13-10-7-9(3-4-11(10)17-8)12(15)16-6-2-5-14/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate?
3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 116863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).