ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate

C14H19NO4 — CID 12065445

IUPACethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCCOC(=O)[C@H](CC(C)=O)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)13(9-10(2)16)15-11-5-7-12(18-3)8-6-11/h5-8,13,15H,4,9H2,1-3H3/t13-/m0/s1
InChIKeyMIBZZGMYRFTUJN-ZDUSSCGKSA-N
MW265.31 g/mol
LogP2.02
Rot. Bonds7

About ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate

ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate (PubChem CID 12065445) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
PubChem CID12065445
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCCOC(=O)[C@H](CC(C)=O)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)13(9-10(2)16)15-11-5-7-12(18-3)8-6-11/h5-8,13,15H,4,9H2,1-3H3/t13-/m0/s1
InChIKeyMIBZZGMYRFTUJN-ZDUSSCGKSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate (CID 12065445) is ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate is CCOC(=O)[C@H](CC(C)=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The InChIKey is MIBZZGMYRFTUJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-14(17)13(9-10(2)16)15-11-5-7-12(18-3)8-6-11/h5-8,13,15H,4,9H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate has a molecular weight of 265.31 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methoxyanilino)-4-oxopentanoate is sourced from PubChem (CID 12065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).