methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate

C14H19NO4 — CID 113333341

IUPACmethyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cccc(OCC2CCOCC2)c1N
InChIInChI=1S/C14H19NO4/c1-17-14(16)11-3-2-4-12(13(11)15)19-9-10-5-7-18-8-6-10/h2-4,10H,5-9,15H2,1H3
InChIKeySPZNCKPBZXUEIR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate

methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate (PubChem CID 113333341) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
PubChem CID113333341
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cccc(OCC2CCOCC2)c1N
InChIInChI=1S/C14H19NO4/c1-17-14(16)11-3-2-4-12(13(11)15)19-9-10-5-7-18-8-6-10/h2-4,10H,5-9,15H2,1H3
InChIKeySPZNCKPBZXUEIR-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
CID 62383203
methyl 2-amino-5-(oxan-4-ylmethoxy)pyridine-4-carboxylate
CID 114195676
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
N,N-dimethyl-2-[4-(oxan-4-ylmethoxy)-1H-indol-3-yl]-2-oxoacetamide;ethane
CID 178015107
methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
CID 86320528
2-(oxan-4-ylmethoxy)benzenecarboximidamide
CID 62381525

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate (CID 113333341) is methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cccc(OCC2CCOCC2)c1N.
What is the InChIKey of methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate?
The InChIKey is SPZNCKPBZXUEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-14(16)11-3-2-4-12(13(11)15)19-9-10-5-7-18-8-6-10/h2-4,10H,5-9,15H2,1H3.
What are the key properties of methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate?
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate has a molecular weight of 265.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 113333341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).