methyl 4-formamido-3-(oxetan-3-yloxy)benzoate

C12H13NO5 — CID 166513182

IUPACmethyl 4-formamido-3-(oxetan-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(NC=O)c(OC2COC2)c1
InChIInChI=1S/C12H13NO5/c1-16-12(15)8-2-3-10(13-7-14)11(4-8)18-9-5-17-6-9/h2-4,7,9H,5-6H2,1H3,(H,13,14)
InChIKeyBZGBWQGNUXHJFN-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.82
Rot. Bonds5

About methyl 4-formamido-3-(oxetan-3-yloxy)benzoate

methyl 4-formamido-3-(oxetan-3-yloxy)benzoate (PubChem CID 166513182) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-formamido-3-(oxetan-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-formamido-3-(oxetan-3-yloxy)benzoate
PubChem CID166513182
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 4-formamido-3-(oxetan-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(NC=O)c(OC2COC2)c1
InChIInChI=1S/C12H13NO5/c1-16-12(15)8-2-3-10(13-7-14)11(4-8)18-9-5-17-6-9/h2-4,7,9H,5-6H2,1H3,(H,13,14)
InChIKeyBZGBWQGNUXHJFN-UHFFFAOYSA-N
XLogP0.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-formamido-3-hydroxybenzoate
CID 91622889
N-(4-acetyl-2-methoxyphenyl)formamide
CID 145382079
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 3-formamido-4-propoxybenzoate
CID 135191960
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
CID 23204582
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736

Frequently Asked Questions

What is the IUPAC name of methyl 4-formamido-3-(oxetan-3-yloxy)benzoate?
The IUPAC name of methyl 4-formamido-3-(oxetan-3-yloxy)benzoate (CID 166513182) is methyl 4-formamido-3-(oxetan-3-yloxy)benzoate.
What is the SMILES notation for methyl 4-formamido-3-(oxetan-3-yloxy)benzoate?
The canonical SMILES for methyl 4-formamido-3-(oxetan-3-yloxy)benzoate is COC(=O)c1ccc(NC=O)c(OC2COC2)c1.
What is the InChIKey of methyl 4-formamido-3-(oxetan-3-yloxy)benzoate?
The InChIKey is BZGBWQGNUXHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-12(15)8-2-3-10(13-7-14)11(4-8)18-9-5-17-6-9/h2-4,7,9H,5-6H2,1H3,(H,13,14).
What are the key properties of methyl 4-formamido-3-(oxetan-3-yloxy)benzoate?
methyl 4-formamido-3-(oxetan-3-yloxy)benzoate has a molecular weight of 251.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formamido-3-(oxetan-3-yloxy)benzoate is sourced from PubChem (CID 166513182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).