benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate

C12H16N2O3 — CID 134573796

IUPACbenzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)NN)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-12(2,10(15)14-13)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyATUIWSYXLFEILB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.75
Rot. Bonds4

About benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate

benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate (PubChem CID 134573796) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
PubChem CID134573796
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namebenzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)NN)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-12(2,10(15)14-13)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyATUIWSYXLFEILB-UHFFFAOYSA-N
XLogP0.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
CID 166907155
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate
CID 154977020
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
CID 10265564
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate (CID 134573796) is benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate is CC(C)(C(=O)NN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate?
The InChIKey is ATUIWSYXLFEILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,10(15)14-13)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3,(H,14,15).
What are the key properties of benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate?
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 134573796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).