methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate

C18H18N2O5 — CID 2928546

IUPACmethyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc(OC(C)=O)c1)c1ccccn1
InChIInChI=1S/C18H18N2O5/c1-13(21)25-15-7-5-6-14(12-15)18(23)20(11-9-17(22)24-2)16-8-3-4-10-19-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyPDDQRJKTNMGDKQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.22
Rot. Bonds6

About methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate

methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate (PubChem CID 2928546) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate
PubChem CID2928546
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc(OC(C)=O)c1)c1ccccn1
InChIInChI=1S/C18H18N2O5/c1-13(21)25-15-7-5-6-14(12-15)18(23)20(11-9-17(22)24-2)16-8-3-4-10-19-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyPDDQRJKTNMGDKQ-UHFFFAOYSA-N
XLogP2.22
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate (CID 2928546) is methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate is COC(=O)CCN(C(=O)c1cccc(OC(C)=O)c1)c1ccccn1.
What is the InChIKey of methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate?
The InChIKey is PDDQRJKTNMGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(21)25-15-7-5-6-14(12-15)18(23)20(11-9-17(22)24-2)16-8-3-4-10-19-16/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate?
methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate has a molecular weight of 342.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-acetyloxybenzoyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 2928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).