methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate

C12H13NO6 — CID 175373214

IUPACmethyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)CC(=O)Nc1ccc(O)cc1C(=O)OC
InChIInChI=1S/C12H13NO6/c1-18-11(16)6-10(15)13-9-4-3-7(14)5-8(9)12(17)19-2/h3-5,14H,6H2,1-2H3,(H,13,15)
InChIKeyGQAVGNPIKYPKLQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.68
Rot. Bonds4

About methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate

methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate (PubChem CID 175373214) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate
PubChem CID175373214
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namemethyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)CC(=O)Nc1ccc(O)cc1C(=O)OC
InChIInChI=1S/C12H13NO6/c1-18-11(16)6-10(15)13-9-4-3-7(14)5-8(9)12(17)19-2/h3-5,14H,6H2,1-2H3,(H,13,15)
InChIKeyGQAVGNPIKYPKLQ-UHFFFAOYSA-N
XLogP0.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate?
The IUPAC name of methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate (CID 175373214) is methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate is COC(=O)CC(=O)Nc1ccc(O)cc1C(=O)OC.
What is the InChIKey of methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate?
The InChIKey is GQAVGNPIKYPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-18-11(16)6-10(15)13-9-4-3-7(14)5-8(9)12(17)19-2/h3-5,14H,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate?
methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate has a molecular weight of 267.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 175373214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).