ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate

C12H16N2O3 — CID 14923147

IUPACethyl (2S)-2-(2-benzoylhydrazinyl)propanoate
SMILESCCOC(=O)[C@H](C)NNC(=O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyIMJNCWJYKHSTQA-VIFPVBQESA-N
MW236.27 g/mol
LogP0.87
Rot. Bonds5

About ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate

ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate (PubChem CID 14923147) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-benzoylhydrazinyl)propanoate
PubChem CID14923147
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (2S)-2-(2-benzoylhydrazinyl)propanoate
SMILESCCOC(=O)[C@H](C)NNC(=O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyIMJNCWJYKHSTQA-VIFPVBQESA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate (CID 14923147) is ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate is CCOC(=O)[C@H](C)NNC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate?
The InChIKey is IMJNCWJYKHSTQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate?
ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-benzoylhydrazinyl)propanoate is sourced from PubChem (CID 14923147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).