methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate

C16H15NO5 — CID 139745133

IUPACmethyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C16H15NO5/c1-10-3-6-12(7-4-10)21-16(19)22-14-8-5-11(17)9-13(14)15(18)20-2/h3-9H,17H2,1-2H3
InChIKeyXIZJQVQRBOSJPW-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.94
Rot. Bonds3

About methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate

methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate (PubChem CID 139745133) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate
PubChem CID139745133
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C16H15NO5/c1-10-3-6-12(7-4-10)21-16(19)22-14-8-5-11(17)9-13(14)15(18)20-2/h3-9H,17H2,1-2H3
InChIKeyXIZJQVQRBOSJPW-UHFFFAOYSA-N
XLogP2.94
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-phenoxybenzoate
CID 23019285
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
bis(4-methylphenyl) carbonate;ethane
CID 145416039
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
ethyl 5-amino-2-methoxybenzoate
CID 22180184
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate?
The IUPAC name of methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate (CID 139745133) is methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate.
What is the SMILES notation for methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate?
The canonical SMILES for methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate is COC(=O)c1cc(N)ccc1OC(=O)Oc1ccc(C)cc1.
What is the InChIKey of methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate?
The InChIKey is XIZJQVQRBOSJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-10-3-6-12(7-4-10)21-16(19)22-14-8-5-11(17)9-13(14)15(18)20-2/h3-9H,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate?
methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate has a molecular weight of 301.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate is sourced from PubChem (CID 139745133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).