methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate

C11H14N2O4 — CID 107341796

IUPACmethyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCCC(N)=O
InChIInChI=1S/C11H14N2O4/c1-16-11(15)10-7(12)3-2-4-8(10)17-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H2,13,14)
InChIKeyRYMAUOCMELHQHE-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.31
Rot. Bonds5

About methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate

methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate (PubChem CID 107341796) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
PubChem CID107341796
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCCC(N)=O
InChIInChI=1S/C11H14N2O4/c1-16-11(15)10-7(12)3-2-4-8(10)17-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H2,13,14)
InChIKeyRYMAUOCMELHQHE-UHFFFAOYSA-N
XLogP0.31
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
3-(2-aminophenoxy)propanamide
CID 39869131
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate?
The IUPAC name of methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate (CID 107341796) is methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate is COC(=O)c1c(N)cccc1OCCC(N)=O.
What is the InChIKey of methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate?
The InChIKey is RYMAUOCMELHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-11(15)10-7(12)3-2-4-8(10)17-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H2,13,14).
What are the key properties of methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate?
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate has a molecular weight of 238.24 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate is sourced from PubChem (CID 107341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).