2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid

C12H11NO4 — CID 116690138

IUPAC2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(OCC3CC3)oc2c1
InChIInChI=1S/C12H11NO4/c14-11(15)8-3-4-9-10(5-8)17-12(13-9)16-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyLNCLTDAPSQTHER-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.31
Rot. Bonds4

About 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid

2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690138) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690138
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(OCC3CC3)oc2c1
InChIInChI=1S/C12H11NO4/c14-11(15)8-3-4-9-10(5-8)17-12(13-9)16-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyLNCLTDAPSQTHER-UHFFFAOYSA-N
XLogP2.31
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344
2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 114340769
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-(2-methylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 116690113
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
2-(5-chloro-2-methylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690306
2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690133
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid (CID 116690138) is 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(OCC3CC3)oc2c1.
What is the InChIKey of 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is LNCLTDAPSQTHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)8-3-4-9-10(5-8)17-12(13-9)16-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,14,15).
What are the key properties of 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid?
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).