dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate

C13H17NO5 — CID 2750049

IUPACdimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO5/c1-14(2)10-7-5-9(6-8-10)13(17,11(15)18-3)12(16)19-4/h5-8,17H,1-4H3
InChIKeyOHNTUIUQVNMJHY-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.29
Rot. Bonds4

About dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate

dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate (PubChem CID 2750049) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
PubChem CID2750049
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namedimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO5/c1-14(2)10-7-5-9(6-8-10)13(17,11(15)18-3)12(16)19-4/h5-8,17H,1-4H3
InChIKeyOHNTUIUQVNMJHY-UHFFFAOYSA-N
XLogP0.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-(dimethylamino)phenyl]-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate (CID 2750049) is dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate is COC(=O)C(O)(C(=O)OC)c1ccc(N(C)C)cc1.
What is the InChIKey of dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate?
The InChIKey is OHNTUIUQVNMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-14(2)10-7-5-9(6-8-10)13(17,11(15)18-3)12(16)19-4/h5-8,17H,1-4H3.
What are the key properties of dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate?
dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate has a molecular weight of 267.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate is sourced from PubChem (CID 2750049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).