1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate

C14H16N2O4 — CID 100934339

IUPAC1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)O[C@@H](CC)c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-11(10-8-6-5-7-9-10)20-14(18)12(16-15)13(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyYANPULKAWWIJAC-NSHDSACASA-N
MW276.29 g/mol
LogP1.91
Rot. Bonds6

About 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate

1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate (PubChem CID 100934339) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
PubChem CID100934339
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)O[C@@H](CC)c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-11(10-8-6-5-7-9-10)20-14(18)12(16-15)13(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyYANPULKAWWIJAC-NSHDSACASA-N
XLogP1.91
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis[(1S)-1-phenylethyl] 2-diazopropanedioate
CID 100934348
ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
CID 101193448
1-phenylpropyl 2-phenylpropanoate
CID 174489936
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
CID 71335274
1-phenylpropyl 2-hydroxyacetate
CID 174847309
1-phenylpropyl 2-phenylacetate
CID 59360641
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
1-phenylpropyl (E)-but-2-enoate
CID 22706710
heptyl 1-phenylpropyl carbonate
CID 67180028

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate (CID 100934339) is 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate is CCOC(=O)C(=[N+]=[N-])C(=O)O[C@@H](CC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate?
The InChIKey is YANPULKAWWIJAC-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-11(10-8-6-5-7-9-10)20-14(18)12(16-15)13(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate?
1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate has a molecular weight of 276.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate is sourced from PubChem (CID 100934339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).