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

C12H11NO3 — CID 156503323

IUPACmethyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2onc(C3CC3)c2c1
InChIInChI=1S/C12H11NO3/c1-15-12(14)8-4-5-10-9(6-8)11(13-16-10)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyCBCHBRZRUQXXMB-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.49
Rot. Bonds2

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

methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate (PubChem CID 156503323) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
PubChem CID156503323
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2onc(C3CC3)c2c1
InChIInChI=1S/C12H11NO3/c1-15-12(14)8-4-5-10-9(6-8)11(13-16-10)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyCBCHBRZRUQXXMB-UHFFFAOYSA-N
XLogP2.49
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191
3-cyclopropyl-1,2-benzoxazol-5-ol
CID 105435987
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
methyl 3-cyclopentyl-1-methylindazole-5-carboxylate
CID 171772847
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 2-[(3-cyclopropyl-1,2-oxazol-5-yl)methoxy]pyridine-4-carboxylate
CID 167872698
1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one
CID 20523234
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3,4-bis(trimethylsilyloxy)benzoate
CID 606219

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate (CID 156503323) is methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate is COC(=O)c1ccc2onc(C3CC3)c2c1.
What is the InChIKey of methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate?
The InChIKey is CBCHBRZRUQXXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-12(14)8-4-5-10-9(6-8)11(13-16-10)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate?
methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate is sourced from PubChem (CID 156503323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).