ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate

C13H15NO4 — CID 141383087

IUPACethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(C2OC=CO2)cc1N
InChIInChI=1S/C13H15NO4/c1-3-16-12(15)10-6-8(2)9(7-11(10)14)13-17-4-5-18-13/h4-7,13H,3,14H2,1-2H3
InChIKeyQIHAZYUXCNMHKV-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate

ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate (PubChem CID 141383087) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate
PubChem CID141383087
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(C2OC=CO2)cc1N
InChIInChI=1S/C13H15NO4/c1-3-16-12(15)10-6-8(2)9(7-11(10)14)13-17-4-5-18-13/h4-7,13H,3,14H2,1-2H3
InChIKeyQIHAZYUXCNMHKV-UHFFFAOYSA-N
XLogP2.27
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate
CID 141383085
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 2-amino-5-methoxy-4-[2-(tetrazol-2-yl)ethoxy]benzoate
CID 11748809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate?
The IUPAC name of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate (CID 141383087) is ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate?
The canonical SMILES for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate is CCOC(=O)c1cc(C)c(C2OC=CO2)cc1N.
What is the InChIKey of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate?
The InChIKey is QIHAZYUXCNMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-16-12(15)10-6-8(2)9(7-11(10)14)13-17-4-5-18-13/h4-7,13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate?
ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate has a molecular weight of 249.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate is sourced from PubChem (CID 141383087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).