benzyl 3-oxo-3-(phenylmethoxyamino)propanoate

C17H17NO4 — CID 122192996

IUPACbenzyl 3-oxo-3-(phenylmethoxyamino)propanoate
SMILESO=C(CC(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(18-22-13-15-9-5-2-6-10-15)11-17(20)21-12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,18,19)
InChIKeyHISLQLOGAVVSHS-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.37
Rot. Bonds7

About benzyl 3-oxo-3-(phenylmethoxyamino)propanoate

benzyl 3-oxo-3-(phenylmethoxyamino)propanoate (PubChem CID 122192996) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl 3-oxo-3-(phenylmethoxyamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-oxo-3-(phenylmethoxyamino)propanoate
PubChem CID122192996
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl 3-oxo-3-(phenylmethoxyamino)propanoate
SMILESO=C(CC(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(18-22-13-15-9-5-2-6-10-15)11-17(20)21-12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,18,19)
InChIKeyHISLQLOGAVVSHS-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-3-(phenylmethoxyamino)propanoate?
The IUPAC name of benzyl 3-oxo-3-(phenylmethoxyamino)propanoate (CID 122192996) is benzyl 3-oxo-3-(phenylmethoxyamino)propanoate.
What is the SMILES notation for benzyl 3-oxo-3-(phenylmethoxyamino)propanoate?
The canonical SMILES for benzyl 3-oxo-3-(phenylmethoxyamino)propanoate is O=C(CC(=O)OCc1ccccc1)NOCc1ccccc1.
What is the InChIKey of benzyl 3-oxo-3-(phenylmethoxyamino)propanoate?
The InChIKey is HISLQLOGAVVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(18-22-13-15-9-5-2-6-10-15)11-17(20)21-12-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,18,19).
What are the key properties of benzyl 3-oxo-3-(phenylmethoxyamino)propanoate?
benzyl 3-oxo-3-(phenylmethoxyamino)propanoate has a molecular weight of 299.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-3-(phenylmethoxyamino)propanoate is sourced from PubChem (CID 122192996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).