methyl 2-(3-aminophenyl)oxolane-2-carboxylate

C12H15NO3 — CID 178200862

IUPACmethyl 2-(3-aminophenyl)oxolane-2-carboxylate
SMILESCOC(=O)C1(c2cccc(N)c2)CCCO1
InChIInChI=1S/C12H15NO3/c1-15-11(14)12(6-3-7-16-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7,13H2,1H3
InChIKeyAIILKWYTMPSSCT-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(3-aminophenyl)oxolane-2-carboxylate

methyl 2-(3-aminophenyl)oxolane-2-carboxylate (PubChem CID 178200862) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-(3-aminophenyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminophenyl)oxolane-2-carboxylate
PubChem CID178200862
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-(3-aminophenyl)oxolane-2-carboxylate
SMILESCOC(=O)C1(c2cccc(N)c2)CCCO1
InChIInChI=1S/C12H15NO3/c1-15-11(14)12(6-3-7-16-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7,13H2,1H3
InChIKeyAIILKWYTMPSSCT-UHFFFAOYSA-N
XLogP1.45
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-aminophenyl)oxolane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminophenyl)oxolane-2-carboxylate?
The IUPAC name of methyl 2-(3-aminophenyl)oxolane-2-carboxylate (CID 178200862) is methyl 2-(3-aminophenyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl 2-(3-aminophenyl)oxolane-2-carboxylate?
The canonical SMILES for methyl 2-(3-aminophenyl)oxolane-2-carboxylate is COC(=O)C1(c2cccc(N)c2)CCCO1.
What is the InChIKey of methyl 2-(3-aminophenyl)oxolane-2-carboxylate?
The InChIKey is AIILKWYTMPSSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11(14)12(6-3-7-16-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7,13H2,1H3.
What are the key properties of methyl 2-(3-aminophenyl)oxolane-2-carboxylate?
methyl 2-(3-aminophenyl)oxolane-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminophenyl)oxolane-2-carboxylate is sourced from PubChem (CID 178200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).