ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate

C14H19NO4 — CID 82796221

IUPACethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
SMILESCCOC(=O)c1ccc(N)c(OCC2CCOC2)c1
InChIInChI=1S/C14H19NO4/c1-2-18-14(16)11-3-4-12(15)13(7-11)19-9-10-5-6-17-8-10/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyGRXZUPAIEFMNCP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate

ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate (PubChem CID 82796221) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
PubChem CID82796221
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
SMILESCCOC(=O)c1ccc(N)c(OCC2CCOC2)c1
InChIInChI=1S/C14H19NO4/c1-2-18-14(16)11-3-4-12(15)13(7-11)19-9-10-5-6-17-8-10/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyGRXZUPAIEFMNCP-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
2-ethoxy-4-(oxan-4-ylmethoxy)aniline
CID 63678220
oxolan-3-ylmethyl 4-ethyl-3-sulfamoylbenzoate
CID 65380082
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate?
The IUPAC name of ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate (CID 82796221) is ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate?
The canonical SMILES for ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate is CCOC(=O)c1ccc(N)c(OCC2CCOC2)c1.
What is the InChIKey of ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate?
The InChIKey is GRXZUPAIEFMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-18-14(16)11-3-4-12(15)13(7-11)19-9-10-5-6-17-8-10/h3-4,7,10H,2,5-6,8-9,15H2,1H3.
What are the key properties of ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate?
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate has a molecular weight of 265.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate is sourced from PubChem (CID 82796221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).