1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate

C16H18N2O4 — CID 86607496

IUPAC1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC/C=C\c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-15(20)13(18-17)14(19)21-11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7-
InChIKeyGPVFGCRRIHMSQN-YFHOEESVSA-N
MW302.33 g/mol
LogP2.26
Rot. Bonds5

About 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate

1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate (PubChem CID 86607496) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
PubChem CID86607496
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC/C=C\c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-15(20)13(18-17)14(19)21-11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7-
InChIKeyGPVFGCRRIHMSQN-YFHOEESVSA-N
XLogP2.26
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.26
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'}

Analyze 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
CID 101171958
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
CID 57238060
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate?
The IUPAC name of 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate (CID 86607496) is 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate is CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC/C=C\c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate?
The InChIKey is GPVFGCRRIHMSQN-YFHOEESVSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)22-15(20)13(18-17)14(19)21-11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7-.
What are the key properties of 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate?
1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate has a molecular weight of 302.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate is sourced from PubChem (CID 86607496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).