dimethyl 2-(4-aminophenyl)propanedioate

C11H13NO4 — CID 3814506

IUPACdimethyl 2-(4-aminophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(N)cc1
InChIInChI=1S/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3
InChIKeyCDERUSRLTMBUMA-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds3

About dimethyl 2-(4-aminophenyl)propanedioate

dimethyl 2-(4-aminophenyl)propanedioate (PubChem CID 3814506) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is dimethyl 2-(4-aminophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-aminophenyl)propanedioate
PubChem CID3814506
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namedimethyl 2-(4-aminophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(N)cc1
InChIInChI=1S/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3
InChIKeyCDERUSRLTMBUMA-UHFFFAOYSA-N
XLogP0.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-aminophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-aminophenyl)propanedioate (CID 3814506) is dimethyl 2-(4-aminophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-aminophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-aminophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc(N)cc1.
What is the InChIKey of dimethyl 2-(4-aminophenyl)propanedioate?
The InChIKey is CDERUSRLTMBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3.
What are the key properties of dimethyl 2-(4-aminophenyl)propanedioate?
dimethyl 2-(4-aminophenyl)propanedioate has a molecular weight of 223.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-aminophenyl)propanedioate is sourced from PubChem (CID 3814506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).