benzyl 2-diazo-3-oxo-5-phenylpentanoate

C18H16N2O3 — CID 101341598

IUPACbenzyl 2-diazo-3-oxo-5-phenylpentanoate
SMILES[N-]=[N+]=C(C(=O)CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-20-17(16(21)12-11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDPMZIMXHKSZEJZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.60
Rot. Bonds7

About benzyl 2-diazo-3-oxo-5-phenylpentanoate

benzyl 2-diazo-3-oxo-5-phenylpentanoate (PubChem CID 101341598) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is benzyl 2-diazo-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namebenzyl 2-diazo-3-oxo-5-phenylpentanoate
PubChem CID101341598
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namebenzyl 2-diazo-3-oxo-5-phenylpentanoate
SMILES[N-]=[N+]=C(C(=O)CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-20-17(16(21)12-11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDPMZIMXHKSZEJZ-UHFFFAOYSA-N
XLogP2.60
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

2-diazo-3-oxo-5-phenylpentanoic acid
CID 57109065
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
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CID 18370884
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate
CID 102450192
benzyl 3-diazo-2-oxopropanoate
CID 75236887
(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
CID 86755102
CID 174906307
CID 174906307
2-diazo-4-phenylbutanoic acid
CID 137093485
4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide
CID 54351421
benzyl 2-chloro-2-oxoacetate
CID 11019858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-diazo-3-oxo-5-phenylpentanoate?
The IUPAC name of benzyl 2-diazo-3-oxo-5-phenylpentanoate (CID 101341598) is benzyl 2-diazo-3-oxo-5-phenylpentanoate.
What is the SMILES notation for benzyl 2-diazo-3-oxo-5-phenylpentanoate?
The canonical SMILES for benzyl 2-diazo-3-oxo-5-phenylpentanoate is [N-]=[N+]=C(C(=O)CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-diazo-3-oxo-5-phenylpentanoate?
The InChIKey is DPMZIMXHKSZEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-20-17(16(21)12-11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of benzyl 2-diazo-3-oxo-5-phenylpentanoate?
benzyl 2-diazo-3-oxo-5-phenylpentanoate has a molecular weight of 308.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diazo-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 101341598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).