methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate

C15H19N3O3 — CID 85378274

IUPACmethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H19N3O3/c1-15(2,3)18(10-11-8-6-5-7-9-11)13(19)12(17-16)14(20)21-4/h5-9H,10H2,1-4H3
InChIKeyIYKIBSOIQUBCBJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.66
Rot. Bonds4

About methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate

methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate (PubChem CID 85378274) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
PubChem CID85378274
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H19N3O3/c1-15(2,3)18(10-11-8-6-5-7-9-11)13(19)12(17-16)14(20)21-4/h5-9H,10H2,1-4H3
InChIKeyIYKIBSOIQUBCBJ-UHFFFAOYSA-N
XLogP1.66
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2748772
methyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 338352
2-[Benzyl(methyl)carbamoyl]-2,2-dimethylacetic acid
CID 82813259
Ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
CID 132608804
Ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 102210379
Methyl 4-(3,4-difluorobenzyl)-3-oxo-3,4-dihydropyrazine-2-carboxylate
CID 58443085
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
CID 58857948
Ethyl 3-(benzyl-acetamino)propanoate
CID 14922098
Ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
CID 15198260
Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
Ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate
CID 86139053
Ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
CID 102210383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate (CID 85378274) is methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The InChIKey is IYKIBSOIQUBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)18(10-11-8-6-5-7-9-11)13(19)12(17-16)14(20)21-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate has a molecular weight of 289.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 85378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).