ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate

C15H21NO4 — CID 61375362

IUPACethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
SMILESCCOC(=O)c1cccc(OCC2CCCCO2)c1N
InChIInChI=1S/C15H21NO4/c1-2-18-15(17)12-7-5-8-13(14(12)16)20-10-11-6-3-4-9-19-11/h5,7-8,11H,2-4,6,9-10,16H2,1H3
InChIKeyAEGBBNDUCSHLBQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate

ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate (PubChem CID 61375362) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
PubChem CID61375362
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
SMILESCCOC(=O)c1cccc(OCC2CCCCO2)c1N
InChIInChI=1S/C15H21NO4/c1-2-18-15(17)12-7-5-8-13(14(12)16)20-10-11-6-3-4-9-19-11/h5,7-8,11H,2-4,6,9-10,16H2,1H3
InChIKeyAEGBBNDUCSHLBQ-UHFFFAOYSA-N
XLogP2.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
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
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CID 61307033
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
ethyl 2-amino-3-octoxybenzoate
CID 115547094
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
N'-hydroxy-2-(oxan-2-ylmethoxy)benzenecarboximidamide
CID 43200025
2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
CID 113386241
ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 115547213
ethyl 4-acetyl-5-methyl-2-[[2-[2-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]amino]furan-3-carboxylate
CID 43035918
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate?
The IUPAC name of ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate (CID 61375362) is ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate?
The canonical SMILES for ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate is CCOC(=O)c1cccc(OCC2CCCCO2)c1N.
What is the InChIKey of ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate?
The InChIKey is AEGBBNDUCSHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-18-15(17)12-7-5-8-13(14(12)16)20-10-11-6-3-4-9-19-11/h5,7-8,11H,2-4,6,9-10,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate?
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate is sourced from PubChem (CID 61375362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).