methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate

C13H13NO3 — CID 116999937

IUPACmethyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2nc3ccccc3o2)CCC1
InChIInChI=1S/C13H13NO3/c1-16-12(15)13(7-4-8-13)11-14-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyBLNJJFXJNSIOIO-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.42
Rot. Bonds2

About methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate

methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate (PubChem CID 116999937) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
PubChem CID116999937
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2nc3ccccc3o2)CCC1
InChIInChI=1S/C13H13NO3/c1-16-12(15)13(7-4-8-13)11-14-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyBLNJJFXJNSIOIO-UHFFFAOYSA-N
XLogP2.42
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(6-bromo-1,3-benzoxazol-2-yl)cyclopropane-1-carboxylate
CID 138109667
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
1-(1,3-benzoxazol-2-yl)cyclohexan-1-amine
CID 61290076
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
N-(1-methylcyclobutyl)-1,3-benzoxazol-2-amine
CID 115765396
methyl 1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714469
dimethyl 4H-naphthalene-1,1-dicarboxylate
CID 14462724
1,3-benzoxazol-2-ylmethyl 1-(2-fluorophenyl)cyclopropane-1-carboxylate
CID 75421638
2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
CID 63124311
methyl 4-[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]piperidine-4-carboxylate
CID 68507319
methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
CID 116985512
methyl 1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentane-1-carboxylate
CID 15052569

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate (CID 116999937) is methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate is COC(=O)C1(c2nc3ccccc3o2)CCC1.
What is the InChIKey of methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate?
The InChIKey is BLNJJFXJNSIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12(15)13(7-4-8-13)11-14-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate?
methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116999937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).