diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate

C14H16ClNO5 — CID 174842828

IUPACdiethyl 2-amino-2-(4-chlorobenzoyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO5/c1-3-20-12(18)14(16,13(19)21-4-2)11(17)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3
InChIKeyCCKPRNLTRMSJEG-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.35
Rot. Bonds6

About diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate

diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate (PubChem CID 174842828) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-(4-chlorobenzoyl)propanedioate
PubChem CID174842828
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Namediethyl 2-amino-2-(4-chlorobenzoyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO5/c1-3-20-12(18)14(16,13(19)21-4-2)11(17)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3
InChIKeyCCKPRNLTRMSJEG-UHFFFAOYSA-N
XLogP1.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate?
The IUPAC name of diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate (CID 174842828) is diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate.
What is the SMILES notation for diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate?
The canonical SMILES for diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate is CCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate?
The InChIKey is CCKPRNLTRMSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-3-20-12(18)14(16,13(19)21-4-2)11(17)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3.
What are the key properties of diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate?
diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate has a molecular weight of 313.74 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate is sourced from PubChem (CID 174842828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).